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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea

C147H178N20O25S7 — CID 158590569

IUPAC1-[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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESCC(C)c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2.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.Cc1c2c(c(NC(=O)NS(=O)(=O)c3cc4c(o3)C3CCN(CC3)C4)c3c1CCC3)CCC2.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc3c(o2)C2CCN(CC2)C3)c2c1CCC2.Cc1ccc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc3c(o2)C2CCN(CC2)C3)c1C(C)C
InChIInChI=1S/C26H28N4O5S.C26H28N4O4S2.C24H29N3O4S.C24H31N3O4S.C24H33N3O4S.C23H29N3O4S/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;1-14-17-4-2-6-19(17)22(20-7-3-5-18(14)20)25-24(28)26-32(29,30)21-12-16-13-27-10-8-15(9-11-27)23(16)31-21;1-14(2)20-11-15(3)18-5-4-6-19(18)22(20)25-24(28)26-32(29,30)21-12-17-13-27-9-7-16(8-10-27)23(17)31-21;1-14(2)19-7-6-16(5)21(15(3)4)22(19)25-24(28)26-32(29,30)20-12-18-13-27-10-8-17(9-11-27)23(18)31-20;1-14(2)18-7-6-15-4-3-5-19(15)21(18)24-23(27)25-31(28,29)20-12-17-13-26-10-8-16(9-11-26)22(17)30-20/h2*5-7,10,13-14,17H,2-4,8-9,11-12,15H2,1H3,(H2,28,29,31);12,15H,2-11,13H2,1H3,(H2,25,26,28);11-12,14,16H,4-10,13H2,1-3H3,(H2,25,26,28);6-7,12,14-15,17H,8-11,13H2,1-5H3,(H2,25,26,28);6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H2,24,25,27)
InChIKeyHUJWFKNKVHRBTK-UHFFFAOYSA-N
MW2849.62 g/mol
LogP25.86
Rot. Bonds26

About 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea (PubChem CID 158590569) has the molecular formula C147H178N20O25S7 and a molecular weight of 2849.62 g/mol. Its IUPAC name is 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea.

Molecular Properties

Compound Name1-[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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
PubChem CID158590569
Molecular FormulaC147H178N20O25S7
Molecular Weight2849.62 g/mol
Exact Mass2847.13
IUPAC Name1-[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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESCC(C)c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2.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.Cc1c2c(c(NC(=O)NS(=O)(=O)c3cc4c(o3)C3CCN(CC3)C4)c3c1CCC3)CCC2.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc3c(o2)C2CCN(CC2)C3)c2c1CCC2.Cc1ccc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc3c(o2)C2CCN(CC2)C3)c1C(C)C
InChIInChI=1S/C26H28N4O5S.C26H28N4O4S2.C24H29N3O4S.C24H31N3O4S.C24H33N3O4S.C23H29N3O4S/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;1-14-17-4-2-6-19(17)22(20-7-3-5-18(14)20)25-24(28)26-32(29,30)21-12-16-13-27-10-8-15(9-11-27)23(16)31-21;1-14(2)20-11-15(3)18-5-4-6-19(18)22(20)25-24(28)26-32(29,30)21-12-17-13-27-9-7-16(8-10-27)23(17)31-21;1-14(2)19-7-6-16(5)21(15(3)4)22(19)25-24(28)26-32(29,30)20-12-18-13-27-10-8-17(9-11-27)23(18)31-20;1-14(2)18-7-6-15-4-3-5-19(15)21(18)24-23(27)25-31(28,29)20-12-17-13-26-10-8-16(9-11-26)22(17)30-20/h2*5-7,10,13-14,17H,2-4,8-9,11-12,15H2,1H3,(H2,28,29,31);12,15H,2-11,13H2,1H3,(H2,25,26,28);11-12,14,16H,4-10,13H2,1-3H3,(H2,25,26,28);6-7,12,14-15,17H,8-11,13H2,1-5H3,(H2,25,26,28);6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H2,24,25,27)
InChIKeyHUJWFKNKVHRBTK-UHFFFAOYSA-N
XLogP25.86
TPSA581.00 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002849.62
LogP ≤ 525.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Analyze 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea
CID 156857591
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[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-(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-(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-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 160454589
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-[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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea?
The IUPAC name of 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea (CID 158590569) is 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea.
What is the SMILES notation for 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea?
The canonical SMILES for 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea is CC(C)c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2.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.Cc1c2c(c(NC(=O)NS(=O)(=O)c3cc4c(o3)C3CCN(CC3)C4)c3c1CCC3)CCC2.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc3c(o2)C2CCN(CC2)C3)c2c1CCC2.Cc1ccc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc3c(o2)C2CCN(CC2)C3)c1C(C)C.
What is the InChIKey of 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea?
The InChIKey is HUJWFKNKVHRBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S.C26H28N4O4S2.C24H29N3O4S.C24H31N3O4S.C24H33N3O4S.C23H29N3O4S/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;1-14-17-4-2-6-19(17)22(20-7-3-5-18(14)20)25-24(28)26-32(29,30)21-12-16-13-27-10-8-15(9-11-27)23(16)31-21;1-14(2)20-11-15(3)18-5-4-6-19(18)22(20)25-24(28)26-32(29,30)21-12-17-13-27-9-7-16(8-10-27)23(17)31-21;1-14(2)19-7-6-16(5)21(15(3)4)22(19)25-24(28)26-32(29,30)20-12-18-13-27-10-8-17(9-11-27)23(18)31-20;1-14(2)18-7-6-15-4-3-5-19(15)21(18)24-23(27)25-31(28,29)20-12-17-13-26-10-8-16(9-11-26)22(17)30-20/h2*5-7,10,13-14,17H,2-4,8-9,11-12,15H2,1H3,(H2,28,29,31);12,15H,2-11,13H2,1H3,(H2,25,26,28);11-12,14,16H,4-10,13H2,1-3H3,(H2,25,26,28);6-7,12,14-15,17H,8-11,13H2,1-5H3,(H2,25,26,28);6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H2,24,25,27).
What are the key properties of 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea has a molecular weight of 2849.62 g/mol, XLogP of 25.86, 26 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[3-methyl-2,6-di(propan-2-yl)phenyl]-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea;1-(7-methyl-5-propan-2-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-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea is sourced from PubChem (CID 158590569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).