N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C27H28N4O6 — CID 164628729

IUPACN-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIInChI=1S/C27H28N4O6/c1-36-22-10-9-17(14-23(22)37-2)15-29-27(35)25(33)21-8-5-13-31(21)24(32)16-30-26(34)19-11-12-28-20-7-4-3-6-18(19)20/h3-4,6-7,9-12,14,21H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1
InChIKeyQYNUSKJDVJHHFJ-NRFANRHFSA-N
MW504.54 g/mol
LogP1.86
Rot. Bonds9

About N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 164628729) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID164628729
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC NameN-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIInChI=1S/C27H28N4O6/c1-36-22-10-9-17(14-23(22)37-2)15-29-27(35)25(33)21-8-5-13-31(21)24(32)16-30-26(34)19-11-12-28-20-7-4-3-6-18(19)20/h3-4,6-7,9-12,14,21H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1
InChIKeyQYNUSKJDVJHHFJ-NRFANRHFSA-N
XLogP1.86
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 96932
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CID 15511440
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
CID 71667377
(3S,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-propan-2-ylpyrrolidine-3-carboxamide
CID 10276473
N-(3,4-dimethoxybenzyl)-5-(3,5-dimethylphenyl)-2,3'-bipyridine-3-carboxamide
CID 24896566
N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060899
(3S,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-prop-2-enylpyrrolidine-3-carboxamide
CID 44455879
N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164614014
methyl 4-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]benzoate
CID 164627838
3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 787253
1-(1H-Indol-3-ylcarbonyl)-N-(4-methoxybenzyl)formamide
CID 1588018

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 164628729) is N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC.
What is the InChIKey of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is QYNUSKJDVJHHFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-36-22-10-9-17(14-23(22)37-2)15-29-27(35)25(33)21-8-5-13-31(21)24(32)16-30-26(34)19-11-12-28-20-7-4-3-6-18(19)20/h3-4,6-7,9-12,14,21H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 164628729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).