10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one

C26H31N7O3 — CID 162360096

IUPAC10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)C(=O)NC5O)cc2)CC1
InChIInChI=1S/C26H31N7O3/c1-31-11-13-32(14-12-31)23(35)17-5-7-19(8-6-17)28-25-27-16-18-15-20-22(34)30-24(36)26(9-3-2-4-10-26)33(20)21(18)29-25/h5-8,15-16,22,34H,2-4,9-14H2,1H3,(H,30,36)(H,27,28,29)
InChIKeyVASFNXBXECJRSY-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.34
Rot. Bonds3

About 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one

10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one (PubChem CID 162360096) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one.

Molecular Properties

Compound Name10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
PubChem CID162360096
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)C(=O)NC5O)cc2)CC1
InChIInChI=1S/C26H31N7O3/c1-31-11-13-32(14-12-31)23(35)17-5-7-19(8-6-17)28-25-27-16-18-15-20-22(34)30-24(36)26(9-3-2-4-10-26)33(20)21(18)29-25/h5-8,15-16,22,34H,2-4,9-14H2,1H3,(H,30,36)(H,27,28,29)
InChIKeyVASFNXBXECJRSY-UHFFFAOYSA-N
XLogP2.34
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?
The IUPAC name of 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one (CID 162360096) is 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one.
What is the SMILES notation for 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?
The canonical SMILES for 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one is CN1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)C(=O)NC5O)cc2)CC1.
What is the InChIKey of 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?
The InChIKey is VASFNXBXECJRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-31-11-13-32(14-12-31)23(35)17-5-7-19(8-6-17)28-25-27-16-18-15-20-22(34)30-24(36)26(9-3-2-4-10-26)33(20)21(18)29-25/h5-8,15-16,22,34H,2-4,9-14H2,1H3,(H,30,36)(H,27,28,29).
What are the key properties of 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?
10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one has a molecular weight of 489.58 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one is sourced from PubChem (CID 162360096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).