3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

C31H33N5O2 — CID 46208262

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
SMILESCC(C)Cn1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1
InChIInChI=1S/C31H33N5O2/c1-20(2)17-35-18-23(16-34-35)27-12-11-21(15-32-27)13-22-14-26-30(25-8-4-3-7-24(22)25)33-19-36(31(26)38)28-9-5-6-10-29(28)37/h3-4,7-8,11-12,14-16,18-20,28-29,37H,5-6,9-10,13,17H2,1-2H3/t28-,29-/m0/s1
InChIKeyOGLRDDFYFZRQSQ-VMPREFPWSA-N
MW507.64 g/mol
LogP5.53
Rot. Bonds6

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (PubChem CID 46208262) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
PubChem CID46208262
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
SMILESCC(C)Cn1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1
InChIInChI=1S/C31H33N5O2/c1-20(2)17-35-18-23(16-34-35)27-12-11-21(15-32-27)13-22-14-26-30(25-8-4-3-7-24(22)25)33-19-36(31(26)38)28-9-5-6-10-29(28)37/h3-4,7-8,11-12,14-16,18-20,28-29,37H,5-6,9-10,13,17H2,1-2H3/t28-,29-/m0/s1
InChIKeyOGLRDDFYFZRQSQ-VMPREFPWSA-N
XLogP5.53
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (CID 46208262) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is CC(C)Cn1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The InChIKey is OGLRDDFYFZRQSQ-VMPREFPWSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-20(2)17-35-18-23(16-34-35)27-12-11-21(15-32-27)13-22-14-26-30(25-8-4-3-7-24(22)25)33-19-36(31(26)38)28-9-5-6-10-29(28)37/h3-4,7-8,11-12,14-16,18-20,28-29,37H,5-6,9-10,13,17H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one has a molecular weight of 507.64 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).