1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea

C53H61N11O7S2 — CID 156857512

IUPAC1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2nn(C4CC4)c4c2CN2CCC4CC2C2CCc4c2cc2c(c4NC(=O)NS(=O)(=O)c4nn(C5CC5)c5c4CN4CCC5CC4)CCC2)CCC3)ccn1
InChIInChI=1S/C53H61N11O7S2/c1-71-45-26-32(16-20-54-45)38-13-8-29-4-2-6-36(29)46(38)55-52(65)59-73(69,70)51-43-28-62-23-19-33(49(43)64(58-51)35-11-12-35)25-44(62)39-14-15-40-41(39)24-31-5-3-7-37(31)47(40)56-53(66)60-72(67,68)50-42-27-61-21-17-30(18-22-61)48(42)63(57-50)34-9-10-34/h8,13,16,20,24,26,30,33-35,39,44H,2-7,9-12,14-15,17-19,21-23,25,27-28H2,1H3,(H2,55,59,65)(H2,56,60,66)
InChIKeyHHVSJWPSIVBDTQ-UHFFFAOYSA-N
MW1028.27 g/mol
LogP7.30
Rot. Bonds11

About 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea

1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea (PubChem CID 156857512) has the molecular formula C53H61N11O7S2 and a molecular weight of 1028.27 g/mol. Its IUPAC name is 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea.

Molecular Properties

Compound Name1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea
PubChem CID156857512
Molecular FormulaC53H61N11O7S2
Molecular Weight1028.27 g/mol
Exact Mass1027.42
IUPAC Name1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2nn(C4CC4)c4c2CN2CCC4CC2C2CCc4c2cc2c(c4NC(=O)NS(=O)(=O)c4nn(C5CC5)c5c4CN4CCC5CC4)CCC2)CCC3)ccn1
InChIInChI=1S/C53H61N11O7S2/c1-71-45-26-32(16-20-54-45)38-13-8-29-4-2-6-36(29)46(38)55-52(65)59-73(69,70)51-43-28-62-23-19-33(49(43)64(58-51)35-11-12-35)25-44(62)39-14-15-40-41(39)24-31-5-3-7-37(31)47(40)56-53(66)60-72(67,68)50-42-27-61-21-17-30(18-22-61)48(42)63(57-50)34-9-10-34/h8,13,16,20,24,26,30,33-35,39,44H,2-7,9-12,14-15,17-19,21-23,25,27-28H2,1H3,(H2,55,59,65)(H2,56,60,66)
InChIKeyHHVSJWPSIVBDTQ-UHFFFAOYSA-N
XLogP7.30
TPSA214.78 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.27
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea?
The IUPAC name of 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea (CID 156857512) is 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea.
What is the SMILES notation for 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea?
The canonical SMILES for 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2nn(C4CC4)c4c2CN2CCC4CC2C2CCc4c2cc2c(c4NC(=O)NS(=O)(=O)c4nn(C5CC5)c5c4CN4CCC5CC4)CCC2)CCC3)ccn1.
What is the InChIKey of 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea?
The InChIKey is HHVSJWPSIVBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N11O7S2/c1-71-45-26-32(16-20-54-45)38-13-8-29-4-2-6-36(29)46(38)55-52(65)59-73(69,70)51-43-28-62-23-19-33(49(43)64(58-51)35-11-12-35)25-44(62)39-14-15-40-41(39)24-31-5-3-7-37(31)47(40)56-53(66)60-72(67,68)50-42-27-61-21-17-30(18-22-61)48(42)63(57-50)34-9-10-34/h8,13,16,20,24,26,30,33-35,39,44H,2-7,9-12,14-15,17-19,21-23,25,27-28H2,1H3,(H2,55,59,65)(H2,56,60,66).
What are the key properties of 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea?
1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea has a molecular weight of 1028.27 g/mol, XLogP of 7.30, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-cyclopropyl-9-[4-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-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]urea is sourced from PubChem (CID 156857512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).