4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

C30H42N8O — CID 86304215

IUPAC4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CCC(C)(C)C
InChIInChI=1S/C30H42N8O/c1-21-19-37(15-14-36(21)13-12-29(2,3)4)23-8-9-25(31-18-23)34-28-32-17-22-16-24-27(39)33-20-30(10-6-5-7-11-30)38(24)26(22)35-28/h8-9,16-18,21H,5-7,10-15,19-20H2,1-4H3,(H,33,39)(H,31,32,34,35)
InChIKeyCOALBSOMQOGPKG-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.92
Rot. Bonds5

About 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (PubChem CID 86304215) has the molecular formula C30H42N8O and a molecular weight of 530.72 g/mol. Its IUPAC name is 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
PubChem CID86304215
Molecular FormulaC30H42N8O
Molecular Weight530.72 g/mol
Exact Mass530.35
IUPAC Name4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CCC(C)(C)C
InChIInChI=1S/C30H42N8O/c1-21-19-37(15-14-36(21)13-12-29(2,3)4)23-8-9-25(31-18-23)34-28-32-17-22-16-24-27(39)33-20-30(10-6-5-7-11-30)38(24)26(22)35-28/h8-9,16-18,21H,5-7,10-15,19-20H2,1-4H3,(H,33,39)(H,31,32,34,35)
InChIKeyCOALBSOMQOGPKG-UHFFFAOYSA-N
XLogP4.92
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (CID 86304215) is 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is CC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CCC(C)(C)C.
What is the InChIKey of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The InChIKey is COALBSOMQOGPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O/c1-21-19-37(15-14-36(21)13-12-29(2,3)4)23-8-9-25(31-18-23)34-28-32-17-22-16-24-27(39)33-20-30(10-6-5-7-11-30)38(24)26(22)35-28/h8-9,16-18,21H,5-7,10-15,19-20H2,1-4H3,(H,33,39)(H,31,32,34,35).
What are the key properties of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one has a molecular weight of 530.72 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 86304215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).