6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one

C25H25ClN4O — CID 46208973

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one
SMILESCN[C@H]1CCCC[C@@H]1n1cnc2c(cc(Cc3ccc(Cl)nc3)c3ccccc32)c1=O
InChIInChI=1S/C25H25ClN4O/c1-27-21-8-4-5-9-22(21)30-15-29-24-19-7-3-2-6-18(19)17(13-20(24)25(30)31)12-16-10-11-23(26)28-14-16/h2-3,6-7,10-11,13-15,21-22,27H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyLINHKRKNGGJEHJ-VXKWHMMOSA-N
MW432.96 g/mol
LogP4.89
Rot. Bonds4

About 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one

6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one (PubChem CID 46208973) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one
PubChem CID46208973
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one
SMILESCN[C@H]1CCCC[C@@H]1n1cnc2c(cc(Cc3ccc(Cl)nc3)c3ccccc32)c1=O
InChIInChI=1S/C25H25ClN4O/c1-27-21-8-4-5-9-22(21)30-15-29-24-19-7-3-2-6-18(19)17(13-20(24)25(30)31)12-16-10-11-23(26)28-14-16/h2-3,6-7,10-11,13-15,21-22,27H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyLINHKRKNGGJEHJ-VXKWHMMOSA-N
XLogP4.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 75599129
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycyclohexyl)pyrido[3,4-h]quinazolin-4-one
CID 75995416
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 157394343
3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 70232676
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-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
CID 130407289
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208262
6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one
CID 123846102

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one (CID 46208973) is 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one is CN[C@H]1CCCC[C@@H]1n1cnc2c(cc(Cc3ccc(Cl)nc3)c3ccccc32)c1=O.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one?
The InChIKey is LINHKRKNGGJEHJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25ClN4O/c1-27-21-8-4-5-9-22(21)30-15-29-24-19-7-3-2-6-18(19)17(13-20(24)25(30)31)12-16-10-11-23(26)28-14-16/h2-3,6-7,10-11,13-15,21-22,27H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1.
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one?
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one has a molecular weight of 432.96 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).