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

C27H28N4O4 — CID 164617575

IUPACN-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1
InChIInChI=1S/C27H28N4O4/c1-17-9-10-19(18(2)14-17)15-29-27(35)25(33)23-8-5-13-31(23)24(32)16-30-26(34)21-11-12-28-22-7-4-3-6-20(21)22/h3-4,6-7,9-12,14,23H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t23-/m0/s1
InChIKeyXWCBNLXORASGHM-QHCPKHFHSA-N
MW472.55 g/mol
LogP2.46
Rot. Bonds7

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

N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 164617575) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID164617575
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1
InChIInChI=1S/C27H28N4O4/c1-17-9-10-19(18(2)14-17)15-29-27(35)25(33)23-8-5-13-31(23)24(32)16-30-26(34)21-11-12-28-22-7-4-3-6-20(21)22/h3-4,6-7,9-12,14,23H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t23-/m0/s1
InChIKeyXWCBNLXORASGHM-QHCPKHFHSA-N
XLogP2.46
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 164617575) is N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is Cc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1.
What is the InChIKey of N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is XWCBNLXORASGHM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17-9-10-19(18(2)14-17)15-29-27(35)25(33)23-8-5-13-31(23)24(32)16-30-26(34)21-11-12-28-22-7-4-3-6-20(21)22/h3-4,6-7,9-12,14,23H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t23-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 164617575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).