methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate

C20H27N3O6 — CID 45490464

IUPACmethyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCn1cnc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C20H27N3O6/c1-12(2)8-15(20(26)29-5)22-18(24)6-7-23-11-21-14-10-17(28-4)16(27-3)9-13(14)19(23)25/h9-12,15H,6-8H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyAJYNFYUKZVHSGQ-HNNXBMFYSA-N
MW405.45 g/mol
LogP1.51
Rot. Bonds9

About methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate

methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate (PubChem CID 45490464) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate
PubChem CID45490464
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namemethyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCn1cnc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C20H27N3O6/c1-12(2)8-15(20(26)29-5)22-18(24)6-7-23-11-21-14-10-17(28-4)16(27-3)9-13(14)19(23)25/h9-12,15H,6-8H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyAJYNFYUKZVHSGQ-HNNXBMFYSA-N
XLogP1.51
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)butanamide
CID 46657700
4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzamide
CID 39377637
methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
CID 39377823
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 45493036
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)propanamide
CID 45493274
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39378134
methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
CID 39723313
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide
CID 98226210
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
N-cyclohexyl-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46558346
2-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl-propan-2-ylamino]acetic acid
CID 120581059

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate (CID 45490464) is methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CCn1cnc2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate?
The InChIKey is AJYNFYUKZVHSGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-12(2)8-15(20(26)29-5)22-18(24)6-7-23-11-21-14-10-17(28-4)16(27-3)9-13(14)19(23)25/h9-12,15H,6-8H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate?
methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate has a molecular weight of 405.45 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 45490464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).