methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate

C21H21N3O6 — CID 39377823

IUPACmethyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-28-17-10-15-16(11-18(17)29-2)22-12-24(20(15)26)9-8-19(25)23-14-6-4-13(5-7-14)21(27)30-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)
InChIKeyKPCQRQNEOUURBJ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.23
Rot. Bonds7

About methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate

methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate (PubChem CID 39377823) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
PubChem CID39377823
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-28-17-10-15-16(11-18(17)29-2)22-12-24(20(15)26)9-8-19(25)23-14-6-4-13(5-7-14)21(27)30-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)
InChIKeyKPCQRQNEOUURBJ-UHFFFAOYSA-N
XLogP2.23
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzamide
CID 39377637
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate
CID 46519363
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)propanamide
CID 45493274
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[3-[(2-methoxyacetyl)amino]phenyl]butanamide
CID 55566505
N-[6-(diethylamino)-3-pyridinyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55784153
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]butanamide
CID 46680595
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55515079
3-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 26835382
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39378134
N-(3-chloro-4-methoxyphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 4903088
methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate
CID 45490464
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate (CID 39377823) is methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
The InChIKey is KPCQRQNEOUURBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-17-10-15-16(11-18(17)29-2)22-12-24(20(15)26)9-8-19(25)23-14-6-4-13(5-7-14)21(27)30-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate has a molecular weight of 411.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 39377823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).