1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea

C144H165N27O22S8 — CID 157318570

IUPAC1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(s2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4n(n2)C2CCN(CC2)C4)CCC3)ccn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c([nH]1)C1CCN(CC1)C2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cn2c(n1)CN1CCC2CC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1nc2c(s1)C1CCN(CC1)C2
InChIInChI=1S/C26H28N4O5S.C26H28N4O4S2.C25H28N6O4S.C23H28N4O3S.C22H27N5O3S.C22H26N4O3S2/c2*1-34-22-13-18(7-10-27-22)21-6-5-16-3-2-4-20(16)24(21)28-26(31)29-36(32,33)23-14-19-15-30-11-8-17(9-12-30)25(19)35-23;1-35-22-13-17(7-10-26-22)21-6-5-16-3-2-4-20(16)24(21)27-25(32)29-36(33,34)23-14-19-15-30-11-8-18(9-12-30)31(19)28-23;28-23(25-22-18-5-1-3-15(18)11-16-4-2-6-19(16)22)26-31(29,30)20-12-17-13-27-9-7-14(8-10-27)21(17)24-20;28-22(24-21-17-5-1-3-14(17)11-15-4-2-6-18(15)21)25-31(29,30)20-13-27-16-7-9-26(10-8-16)12-19(27)23-20;27-21(24-19-16-5-1-3-14(16)11-15-4-2-6-17(15)19)25-31(28,29)22-23-18-12-26-9-7-13(8-10-26)20(18)30-22/h2*5-7,10,13-14,17H,2-4,8-9,11-12,15H2,1H3,(H2,28,29,31);5-7,10,13-14,18H,2-4,8-9,11-12,15H2,1H3,(H2,27,29,32);11-12,14,24H,1-10,13H2,(H2,25,26,28);11,13,16H,1-10,12H2,(H2,24,25,28);11,13H,1-10,12H2,(H2,24,25,27)
InChIKeyBDWWMIYQLWAUTK-UHFFFAOYSA-N
MW2882.61 g/mol
LogP20.70
Rot. Bonds24

About 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea

1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea (PubChem CID 157318570) has the molecular formula C144H165N27O22S8 and a molecular weight of 2882.61 g/mol. Its IUPAC name is 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
PubChem CID157318570
Molecular FormulaC144H165N27O22S8
Molecular Weight2882.61 g/mol
Exact Mass2880.04
IUPAC Name1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(s2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4n(n2)C2CCN(CC2)C4)CCC3)ccn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c([nH]1)C1CCN(CC1)C2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cn2c(n1)CN1CCC2CC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1nc2c(s1)C1CCN(CC1)C2
InChIInChI=1S/C26H28N4O5S.C26H28N4O4S2.C25H28N6O4S.C23H28N4O3S.C22H27N5O3S.C22H26N4O3S2/c2*1-34-22-13-18(7-10-27-22)21-6-5-16-3-2-4-20(16)24(21)28-26(31)29-36(32,33)23-14-19-15-30-11-8-17(9-12-30)25(19)35-23;1-35-22-13-17(7-10-26-22)21-6-5-16-3-2-4-20(16)24(21)27-25(32)29-36(33,34)23-14-19-15-30-11-8-18(9-12-30)31(19)28-23;28-23(25-22-18-5-1-3-15(18)11-16-4-2-6-19(16)22)26-31(29,30)20-12-17-13-27-9-7-14(8-10-27)21(17)24-20;28-22(24-21-17-5-1-3-14(17)11-15-4-2-6-18(15)21)25-31(29,30)20-13-27-16-7-9-26(10-8-16)12-19(27)23-20;27-21(24-19-16-5-1-3-14(16)11-15-4-2-6-17(15)19)25-31(28,29)22-23-18-12-26-9-7-13(8-10-26)20(18)30-22/h2*5-7,10,13-14,17H,2-4,8-9,11-12,15H2,1H3,(H2,28,29,31);5-7,10,13-14,18H,2-4,8-9,11-12,15H2,1H3,(H2,27,29,32);11-12,14,24H,1-10,13H2,(H2,25,26,28);11,13,16H,1-10,12H2,(H2,24,25,28);11,13H,1-10,12H2,(H2,24,25,27)
InChIKeyBDWWMIYQLWAUTK-UHFFFAOYSA-N
XLogP20.70
TPSA614.88 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds24
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002882.61
LogP ≤ 520.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Analyze 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea with MolForge

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Related Compounds

26-Methoxy-23,23-dioxo-3,23lambda6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one;13-methoxy-16,16-dioxo-8,16lambda6-dithia-1,5,12,15,23-pentazahexacyclo[23.2.2.16,9.110,14.117,21.02,7]dotriaconta-2(7),3,5,9(32),10(31),11,13,17,19,21(30)-decaen-22-one;26-methoxy-23,23-dioxo-23lambda6,32-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;18-methoxy-15,15-dioxo-15lambda6-thia-5,8,16,19,26,28-hexazahexacyclo[20.5.2.22,5.110,14.117,21.025,28]tritriaconta-1(27),2,10(31),11,13,17,19,21(30),22(29),23,25-undecaen-9-one;13-methoxy-16,16-dioxo-16lambda6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecae
CID 158443037
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
CID 159105675
1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one;1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]propan-2-one;1-[2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
CID 159300738
1-[5-(cyclobuten-1-yl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one;1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]propan-2-one;1-[2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-prop-1-ynyl-2,3-dihydro-1H-inden-4-yl)urea
CID 161307976

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
The IUPAC name of 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea (CID 157318570) is 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea.
What is the SMILES notation for 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
The canonical SMILES for 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(s2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4n(n2)C2CCN(CC2)C4)CCC3)ccn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c([nH]1)C1CCN(CC1)C2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cn2c(n1)CN1CCC2CC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1nc2c(s1)C1CCN(CC1)C2.
What is the InChIKey of 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
The InChIKey is BDWWMIYQLWAUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S.C26H28N4O4S2.C25H28N6O4S.C23H28N4O3S.C22H27N5O3S.C22H26N4O3S2/c2*1-34-22-13-18(7-10-27-22)21-6-5-16-3-2-4-20(16)24(21)28-26(31)29-36(32,33)23-14-19-15-30-11-8-17(9-12-30)25(19)35-23;1-35-22-13-17(7-10-26-22)21-6-5-16-3-2-4-20(16)24(21)27-25(32)29-36(33,34)23-14-19-15-30-11-8-18(9-12-30)31(19)28-23;28-23(25-22-18-5-1-3-15(18)11-16-4-2-6-19(16)22)26-31(29,30)20-12-17-13-27-9-7-14(8-10-27)21(17)24-20;28-22(24-21-17-5-1-3-14(17)11-15-4-2-6-18(15)21)25-31(29,30)20-13-27-16-7-9-26(10-8-16)12-19(27)23-20;27-21(24-19-16-5-1-3-14(16)11-15-4-2-6-17(15)19)25-31(28,29)22-23-18-12-26-9-7-13(8-10-26)20(18)30-22/h2*5-7,10,13-14,17H,2-4,8-9,11-12,15H2,1H3,(H2,28,29,31);5-7,10,13-14,18H,2-4,8-9,11-12,15H2,1H3,(H2,27,29,32);11-12,14,24H,1-10,13H2,(H2,25,26,28);11,13,16H,1-10,12H2,(H2,24,25,28);11,13H,1-10,12H2,(H2,24,25,27).
What are the key properties of 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea has a molecular weight of 2882.61 g/mol, XLogP of 20.70, 24 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-thia-5,8-diazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,5,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea is sourced from PubChem (CID 157318570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).