methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate

C23H22ClN3O4 — CID 135962334

IUPACmethyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H22ClN3O4/c1-3-12-27(14-20-25-19-13-17(24)9-10-18(19)22(29)26-20)21(28)11-6-15-4-7-16(8-5-15)23(30)31-2/h4-11,13H,3,12,14H2,1-2H3,(H,25,26,29)/b11-6+
InChIKeyIKNQSUHMJBBWLG-IZZDOVSWSA-N
MW439.90 g/mol
LogP3.82
Rot. Bonds7

About methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 135962334) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID135962334
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Namemethyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H22ClN3O4/c1-3-12-27(14-20-25-19-13-17(24)9-10-18(19)22(29)26-20)21(28)11-6-15-4-7-16(8-5-15)23(30)31-2/h4-11,13H,3,12,14H2,1-2H3,(H,25,26,29)/b11-6+
InChIKeyIKNQSUHMJBBWLG-IZZDOVSWSA-N
XLogP3.82
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-N-propylprop-2-enamide
CID 135579923
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide
CID 135697629
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135722278
N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide
CID 135939382
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethyl-N-propyl-1,2-oxazole-4-carboxamide
CID 135583708
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea
CID 136983620
(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
CID 135971136
N-[4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-4-oxobutyl]benzamide
CID 137294577

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate (CID 135962334) is methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is IKNQSUHMJBBWLG-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-3-12-27(14-20-25-19-13-17(24)9-10-18(19)22(29)26-20)21(28)11-6-15-4-7-16(8-5-15)23(30)31-2/h4-11,13H,3,12,14H2,1-2H3,(H,25,26,29)/b11-6+.
What are the key properties of methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 439.90 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 135962334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).