8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one

C30H36N8O2 — CID 90654471

IUPAC8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCOc1nc(Nc2ncc3c4ccncc4n(C4CCC(C)CC4)c3n2)ccc1N1CCC2(CCC(=O)N2)CC1
InChIInChI=1S/C30H36N8O2/c1-19-3-5-20(6-4-19)38-24-18-31-14-10-21(24)22-17-32-29(35-27(22)38)34-25-8-7-23(28(33-25)40-2)37-15-12-30(13-16-37)11-9-26(39)36-30/h7-8,10,14,17-20H,3-6,9,11-13,15-16H2,1-2H3,(H,36,39)(H,32,33,34,35)
InChIKeyGLVVTFVSJIVSIH-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.13
Rot. Bonds5

About 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one

8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 90654471) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID90654471
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCOc1nc(Nc2ncc3c4ccncc4n(C4CCC(C)CC4)c3n2)ccc1N1CCC2(CCC(=O)N2)CC1
InChIInChI=1S/C30H36N8O2/c1-19-3-5-20(6-4-19)38-24-18-31-14-10-21(24)22-17-32-29(35-27(22)38)34-25-8-7-23(28(33-25)40-2)37-15-12-30(13-16-37)11-9-26(39)36-30/h7-8,10,14,17-20H,3-6,9,11-13,15-16H2,1-2H3,(H,36,39)(H,32,33,34,35)
InChIKeyGLVVTFVSJIVSIH-UHFFFAOYSA-N
XLogP5.13
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one (CID 90654471) is 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one is COc1nc(Nc2ncc3c4ccncc4n(C4CCC(C)CC4)c3n2)ccc1N1CCC2(CCC(=O)N2)CC1.
What is the InChIKey of 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is GLVVTFVSJIVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-19-3-5-20(6-4-19)38-24-18-31-14-10-21(24)22-17-32-29(35-27(22)38)34-25-8-7-23(28(33-25)40-2)37-15-12-30(13-16-37)11-9-26(39)36-30/h7-8,10,14,17-20H,3-6,9,11-13,15-16H2,1-2H3,(H,36,39)(H,32,33,34,35).
What are the key properties of 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one?
8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 540.67 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 90654471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).