3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one

C30H31N5O2 — CID 130229209

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCc1cncc(-c2ccc(Cc3cc4c(c5ncccc35)N(C)CN([C@H]3CCCC[C@@H]3O)C4=O)cn2)c1
InChIInChI=1S/C30H31N5O2/c1-19-12-22(17-31-15-19)25-10-9-20(16-33-25)13-21-14-24-29(28-23(21)6-5-11-32-28)34(2)18-35(30(24)37)26-7-3-4-8-27(26)36/h5-6,9-12,14-17,26-27,36H,3-4,7-8,13,18H2,1-2H3/t26-,27-/m0/s1
InChIKeyIYLWRWDBIJPVGH-SVBPBHIXSA-N
MW493.61 g/mol
LogP4.74
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 130229209) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one
PubChem CID130229209
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCc1cncc(-c2ccc(Cc3cc4c(c5ncccc35)N(C)CN([C@H]3CCCC[C@@H]3O)C4=O)cn2)c1
InChIInChI=1S/C30H31N5O2/c1-19-12-22(17-31-15-19)25-10-9-20(16-33-25)13-21-14-24-29(28-23(21)6-5-11-32-28)34(2)18-35(30(24)37)26-7-3-4-8-27(26)36/h5-6,9-12,14-17,26-27,36H,3-4,7-8,13,18H2,1-2H3/t26-,27-/m0/s1
InChIKeyIYLWRWDBIJPVGH-SVBPBHIXSA-N
XLogP4.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one (CID 130229209) is 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one is Cc1cncc(-c2ccc(Cc3cc4c(c5ncccc35)N(C)CN([C@H]3CCCC[C@@H]3O)C4=O)cn2)c1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is IYLWRWDBIJPVGH-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-19-12-22(17-31-15-19)25-10-9-20(16-33-25)13-21-14-24-29(28-23(21)6-5-11-32-28)34(2)18-35(30(24)37)26-7-3-4-8-27(26)36/h5-6,9-12,14-17,26-27,36H,3-4,7-8,13,18H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 493.61 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(5-methyl-3-pyridinyl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 130229209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).