3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one

C28H30N4O3 — CID 53261550

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(N4CCOCC4)cc3)c3cnccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H30N4O3/c33-26-4-2-1-3-25(26)32-18-30-27-22-9-10-29-17-24(22)20(16-23(27)28(32)34)15-19-5-7-21(8-6-19)31-11-13-35-14-12-31/h5-10,16-18,25-26,33H,1-4,11-15H2/t25-,26-/m0/s1
InChIKeyZLVODOUETZLIOK-UIOOFZCWSA-N
MW470.57 g/mol
LogP3.85
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one (PubChem CID 53261550) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one
PubChem CID53261550
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(N4CCOCC4)cc3)c3cnccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H30N4O3/c33-26-4-2-1-3-25(26)32-18-30-27-22-9-10-29-17-24(22)20(16-23(27)28(32)34)15-19-5-7-21(8-6-19)31-11-13-35-14-12-31/h5-10,16-18,25-26,33H,1-4,11-15H2/t25-,26-/m0/s1
InChIKeyZLVODOUETZLIOK-UIOOFZCWSA-N
XLogP3.85
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane
CID 159274633
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259625
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 122447289
3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 157394343
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000939

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one (CID 53261550) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one is O=c1c2cc(Cc3ccc(N4CCOCC4)cc3)c3cnccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one?
The InChIKey is ZLVODOUETZLIOK-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30N4O3/c33-26-4-2-1-3-25(26)32-18-30-27-22-9-10-29-17-24(22)20(16-23(27)28(32)34)15-19-5-7-21(8-6-19)31-11-13-35-14-12-31/h5-10,16-18,25-26,33H,1-4,11-15H2/t25-,26-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one has a molecular weight of 470.57 g/mol, XLogP of 3.85, 4 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-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one is sourced from PubChem (CID 53261550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).