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

C128H145N21O20S9 — CID 159300738

IUPAC1-[(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
SMILESCOc1cc(-c2ccc3c(c2CC(=O)CS(=O)(=O)c2nn(C4CC4)c4c2CN2CCC4CC2)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4c(s2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4n(n2)C2CCN(CC2)C4)CCC3)ccn1.O=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1
InChIInChI=1S/C30H34N4O4S.C27H33N3O3S.C24H26N4O5S2.C24H26N4O4S3.C23H26N6O4S2/c1-38-28-15-21(9-12-31-28)25-8-5-19-3-2-4-24(19)26(25)16-23(35)18-39(36,37)30-27-17-33-13-10-20(11-14-33)29(27)34(32-30)22-6-7-22;31-21(14-24-22-5-1-3-18(22)13-19-4-2-6-23(19)24)16-34(32,33)27-25-15-29-11-9-17(10-12-29)26(25)30(28-27)20-7-8-20;1-32-19-11-15(5-8-25-19)23-21(17-3-2-4-18(17)34-23)26-24(29)27-35(30,31)20-12-16-13-28-9-6-14(7-10-28)22(16)33-20;1-32-19-11-15(5-8-25-19)23-21(17-3-2-4-18(17)33-23)26-24(29)27-35(30,31)20-12-16-13-28-9-6-14(7-10-28)22(16)34-20;1-33-19-11-14(5-8-24-19)22-21(17-3-2-4-18(17)34-22)25-23(30)27-35(31,32)20-12-16-13-28-9-6-15(7-10-28)29(16)26-20/h5,8-9,12,15,20,22H,2-4,6-7,10-11,13-14,16-18H2,1H3;13,17,20H,1-12,14-16H2;2*5,8,11-12,14H,2-4,6-7,9-10,13H2,1H3,(H2,26,27,29);5,8,11-12,15H,2-4,6-7,9-10,13H2,1H3,(H2,25,27,30)
InChIKeyLBHKXWJAFQRVQF-UHFFFAOYSA-N
MW2586.30 g/mol
LogP19.37
Rot. Bonds29

About 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

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 (PubChem CID 159300738) has the molecular formula C128H145N21O20S9 and a molecular weight of 2586.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159300738
Molecular FormulaC128H145N21O20S9
Molecular Weight2586.30 g/mol
Exact Mass2583.85
IUPAC Name1-[(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
SMILESCOc1cc(-c2ccc3c(c2CC(=O)CS(=O)(=O)c2nn(C4CC4)c4c2CN2CCC4CC2)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4c(s2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4n(n2)C2CCN(CC2)C4)CCC3)ccn1.O=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1
InChIInChI=1S/C30H34N4O4S.C27H33N3O3S.C24H26N4O5S2.C24H26N4O4S3.C23H26N6O4S2/c1-38-28-15-21(9-12-31-28)25-8-5-19-3-2-4-24(19)26(25)16-23(35)18-39(36,37)30-27-17-33-13-10-20(11-14-33)29(27)34(32-30)22-6-7-22;31-21(14-24-22-5-1-3-18(22)13-19-4-2-6-23(19)24)16-34(32,33)27-25-15-29-11-9-17(10-12-29)26(25)30(28-27)20-7-8-20;1-32-19-11-15(5-8-25-19)23-21(17-3-2-4-18(17)34-23)26-24(29)27-35(30,31)20-12-16-13-28-9-6-14(7-10-28)22(16)33-20;1-32-19-11-15(5-8-25-19)23-21(17-3-2-4-18(17)33-23)26-24(29)27-35(30,31)20-12-16-13-28-9-6-14(7-10-28)22(16)34-20;1-33-19-11-14(5-8-24-19)22-21(17-3-2-4-18(17)34-22)25-23(30)27-35(31,32)20-12-16-13-28-9-6-15(7-10-28)29(16)26-20/h5,8-9,12,15,20,22H,2-4,6-7,10-11,13-14,16-18H2,1H3;13,17,20H,1-12,14-16H2;2*5,8,11-12,14H,2-4,6-7,9-10,13H2,1H3,(H2,26,27,29);5,8,11-12,15H,2-4,6-7,9-10,13H2,1H3,(H2,25,27,30)
InChIKeyLBHKXWJAFQRVQF-UHFFFAOYSA-N
XLogP19.37
TPSA499.51 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds29
Heavy Atoms178
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.30
LogP ≤ 519.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc3c(c2CC(=O)CS(=O)(=O)c2nn(C4CC4)c4c2CN2CCC4CC2)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4c(s2)C2CCN(CC2)C4)CCC3)ccn1.COc1cc(-c2sc3c(c2NC(=O)NS(=O)(=O)c2cc4n(n2)C2CCN(CC2)C4)CCC3)ccn1.O=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1.
What is the InChIKey of 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?
The InChIKey is LBHKXWJAFQRVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S.C27H33N3O3S.C24H26N4O5S2.C24H26N4O4S3.C23H26N6O4S2/c1-38-28-15-21(9-12-31-28)25-8-5-19-3-2-4-24(19)26(25)16-23(35)18-39(36,37)30-27-17-33-13-10-20(11-14-33)29(27)34(32-30)22-6-7-22;31-21(14-24-22-5-1-3-18(22)13-19-4-2-6-23(19)24)16-34(32,33)27-25-15-29-11-9-17(10-12-29)26(25)30(28-27)20-7-8-20;1-32-19-11-15(5-8-25-19)23-21(17-3-2-4-18(17)34-23)26-24(29)27-35(30,31)20-12-16-13-28-9-6-14(7-10-28)22(16)33-20;1-32-19-11-15(5-8-25-19)23-21(17-3-2-4-18(17)33-23)26-24(29)27-35(30,31)20-12-16-13-28-9-6-14(7-10-28)22(16)34-20;1-33-19-11-14(5-8-24-19)22-21(17-3-2-4-18(17)34-22)25-23(30)27-35(31,32)20-12-16-13-28-9-6-15(7-10-28)29(16)26-20/h5,8-9,12,15,20,22H,2-4,6-7,10-11,13-14,16-18H2,1H3;13,17,20H,1-12,14-16H2;2*5,8,11-12,14H,2-4,6-7,9-10,13H2,1H3,(H2,26,27,29);5,8,11-12,15H,2-4,6-7,9-10,13H2,1H3,(H2,25,27,30).
What are the key properties of 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?
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 has a molecular weight of 2586.30 g/mol, XLogP of 19.37, 29 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159300738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).