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)urea

C25H31N5O3S — CID 162467486

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)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1
InChIInChI=1S/C25H31N5O3S/c31-25(26-22-19-5-1-3-16(19)13-17-4-2-6-20(17)22)28-34(32,33)24-21-14-29-11-9-15(10-12-29)23(21)30(27-24)18-7-8-18/h13,15,18H,1-12,14H2,(H2,26,28,31)
InChIKeySCORXEPUDOKUAS-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.40
Rot. Bonds4

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)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)urea (PubChem CID 162467486) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 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)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)urea
PubChem CID162467486
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
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)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1
InChIInChI=1S/C25H31N5O3S/c31-25(26-22-19-5-1-3-16(19)13-17-4-2-6-20(17)22)28-34(32,33)24-21-14-29-11-9-15(10-12-29)23(21)30(27-24)18-7-8-18/h13,15,18H,1-12,14H2,(H2,26,28,31)
InChIKeySCORXEPUDOKUAS-UHFFFAOYSA-N
XLogP3.40
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)urea with MolForge

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Related Compounds

1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylsulfonyl)urea
CID 135241441
1-[1-Cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137512831
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
CID 122480690
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
CID 122480744
1-[(4-Fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241444
1-[5-[1-(Dimethylamino)-2,2,2-trifluoroethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137512086
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea
CID 137512087
1-[5-[[2-Fluoroethyl(methyl)amino]methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137512381
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]pyrazol-3-yl]sulfonylurea
CID 137512481
1-[5-[[2,2-Difluoroethyl(methyl)amino]methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137512631
1-[5-[(3-Fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137513052
1-(5-Fluoro-1-propan-2-ylpyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 151566512

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)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)urea (CID 162467486) 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)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)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)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=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)urea?
The InChIKey is SCORXEPUDOKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c31-25(26-22-19-5-1-3-16(19)13-17-4-2-6-20(17)22)28-34(32,33)24-21-14-29-11-9-15(10-12-29)23(21)30(27-24)18-7-8-18/h13,15,18H,1-12,14H2,(H2,26,28,31).
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)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)urea has a molecular weight of 481.62 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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)urea is sourced from PubChem (CID 162467486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).