[[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate

C31H32N2O7 — CID 166443254

IUPAC[[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate
SMILESCCC(=O)OCNC(=O)C(c1ccc(C)cc1)n1c(=O)cc(-c2ccccc2)c2c(OC)c(OC)c(OC)cc21
InChIInChI=1S/C31H32N2O7/c1-6-26(35)40-18-32-31(36)28(21-14-12-19(2)13-15-21)33-23-17-24(37-3)29(38-4)30(39-5)27(23)22(16-25(33)34)20-10-8-7-9-11-20/h7-17,28H,6,18H2,1-5H3,(H,32,36)
InChIKeyMEWMFTFEGDFKTE-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.62
Rot. Bonds10

About [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate

[[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate (PubChem CID 166443254) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate.

Molecular Properties

Compound Name[[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate
PubChem CID166443254
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name[[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate
SMILESCCC(=O)OCNC(=O)C(c1ccc(C)cc1)n1c(=O)cc(-c2ccccc2)c2c(OC)c(OC)c(OC)cc21
InChIInChI=1S/C31H32N2O7/c1-6-26(35)40-18-32-31(36)28(21-14-12-19(2)13-15-21)33-23-17-24(37-3)29(38-4)30(39-5)27(23)22(16-25(33)34)20-10-8-7-9-11-20/h7-17,28H,6,18H2,1-5H3,(H,32,36)
InChIKeyMEWMFTFEGDFKTE-UHFFFAOYSA-N
XLogP4.62
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide
CID 166443610
ethyl (3S)-3-amino-3-(3,4-dimethoxy-5-phenylphenyl)propanoate
CID 140935545
(4-methylphenyl)-(3,4,5-trimethoxy-2-phenylphenyl)methanone
CID 71574701
N-[[4-(2-methoxyphenyl)phenyl]methyl]propanamide
CID 66848573
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171357621
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
N-benzyl-2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanamide
CID 46301475
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124
2-(carbamoylamino)-2-(3-methoxy-4-phenylphenyl)acetic acid
CID 54064413
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 95181099
2-amino-2-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119272323

Frequently Asked Questions

What is the IUPAC name of [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate?
The IUPAC name of [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate (CID 166443254) is [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate.
What is the SMILES notation for [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate?
The canonical SMILES for [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate is CCC(=O)OCNC(=O)C(c1ccc(C)cc1)n1c(=O)cc(-c2ccccc2)c2c(OC)c(OC)c(OC)cc21.
What is the InChIKey of [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate?
The InChIKey is MEWMFTFEGDFKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-6-26(35)40-18-32-31(36)28(21-14-12-19(2)13-15-21)33-23-17-24(37-3)29(38-4)30(39-5)27(23)22(16-25(33)34)20-10-8-7-9-11-20/h7-17,28H,6,18H2,1-5H3,(H,32,36).
What are the key properties of [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate?
[[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate has a molecular weight of 544.60 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate is sourced from PubChem (CID 166443254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).