3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one

C29H27N5O3 — CID 53259625

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
SMILESCOc1cncc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ncccc34)cc2)n1
InChIInChI=1S/C29H27N5O3/c1-37-26-16-30-15-23(33-26)19-10-8-18(9-11-19)13-20-14-22-28(27-21(20)5-4-12-31-27)32-17-34(29(22)36)24-6-2-3-7-25(24)35/h4-5,8-12,14-17,24-25,35H,2-3,6-7,13H2,1H3/t24-,25-/m0/s1
InChIKeyZRIUIUWJSIHYLI-DQEYMECFSA-N
MW493.57 g/mol
LogP4.48
Rot. Bonds5

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one (PubChem CID 53259625) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
PubChem CID53259625
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
SMILESCOc1cncc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ncccc34)cc2)n1
InChIInChI=1S/C29H27N5O3/c1-37-26-16-30-15-23(33-26)19-10-8-18(9-11-19)13-20-14-22-28(27-21(20)5-4-12-31-27)32-17-34(29(22)36)24-6-2-3-7-25(24)35/h4-5,8-12,14-17,24-25,35H,2-3,6-7,13H2,1H3/t24-,25-/m0/s1
InChIKeyZRIUIUWJSIHYLI-DQEYMECFSA-N
XLogP4.48
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53260119
6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
CID 53260435
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259786
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 53260278
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 122447289
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one (CID 53259625) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one is COc1cncc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ncccc34)cc2)n1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?
The InChIKey is ZRIUIUWJSIHYLI-DQEYMECFSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-37-26-16-30-15-23(33-26)19-10-8-18(9-11-19)13-20-14-22-28(27-21(20)5-4-12-31-27)32-17-34(29(22)36)24-6-2-3-7-25(24)35/h4-5,8-12,14-17,24-25,35H,2-3,6-7,13H2,1H3/t24-,25-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one has a molecular weight of 493.57 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 53259625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).