7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one

C27H25ClN4O3 — CID 163710819

IUPAC7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one
SMILESCOC1=CC2=C(NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)N=CN(C)C2C=C1OC
InChIInChI=1S/C27H25ClN4O3/c1-31-16-30-27(21-12-24(34-2)25(35-3)13-22(21)31)29-14-17-15-32(19-7-5-4-6-8-19)23-11-18(28)9-10-20(23)26(17)33/h4-13,15-16,22,29H,14H2,1-3H3
InChIKeyKJBCEYHUGIGVFR-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.36
Rot. Bonds6

About 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one

7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one (PubChem CID 163710819) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one
PubChem CID163710819
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one
SMILESCOC1=CC2=C(NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)N=CN(C)C2C=C1OC
InChIInChI=1S/C27H25ClN4O3/c1-31-16-30-27(21-12-24(34-2)25(35-3)13-22(21)31)29-14-17-15-32(19-7-5-4-6-8-19)23-11-18(28)9-10-20(23)26(17)33/h4-13,15-16,22,29H,14H2,1-3H3
InChIKeyKJBCEYHUGIGVFR-UHFFFAOYSA-N
XLogP4.36
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-methoxypyridine-3-carboxamide
CID 71208877
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide
CID 152823113
3-chloro-N-[(7-methoxy-4-oxo-1-phenylquinolin-3-yl)methyl]benzamide
CID 141352866
tert-butyl 5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71209027
tert-butyl (1S,4S)-5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71208393
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-4-carboxamide
CID 71217344
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3H-indene-5-carboxamide
CID 147835638
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71208229
tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate
CID 71230433
6-(2-methoxyethylamino)-N-[(7-methyl-4-oxo-1-phenylquinolin-3-yl)methyl]pyridine-3-carboxamide
CID 123565135
3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one
CID 163466162

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one?
The IUPAC name of 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one (CID 163710819) is 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one.
What is the SMILES notation for 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one?
The canonical SMILES for 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one is COC1=CC2=C(NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)N=CN(C)C2C=C1OC.
What is the InChIKey of 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one?
The InChIKey is KJBCEYHUGIGVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-31-16-30-27(21-12-24(34-2)25(35-3)13-22(21)31)29-14-17-15-32(19-7-5-4-6-8-19)23-11-18(28)9-10-20(23)26(17)33/h4-13,15-16,22,29H,14H2,1-3H3.
What are the key properties of 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one?
7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one has a molecular weight of 488.98 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one is sourced from PubChem (CID 163710819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).