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

C25H24N4O5 — CID 156869986

IUPACN-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C25H24N4O5/c1-34-17-10-8-16(9-11-17)28-25(33)23(31)21-7-4-14-29(21)22(30)15-27-24(32)19-12-13-26-20-6-3-2-5-18(19)20/h2-3,5-6,8-13,21H,4,7,14-15H2,1H3,(H,27,32)(H,28,33)/t21-/m0/s1
InChIKeyHVPFIXRTLJMNOS-NRFANRHFSA-N
MW460.49 g/mol
LogP2.17
Rot. Bonds7

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

N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 156869986) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID156869986
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC NameN-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C25H24N4O5/c1-34-17-10-8-16(9-11-17)28-25(33)23(31)21-7-4-14-29(21)22(30)15-27-24(32)19-12-13-26-20-6-3-2-5-18(19)20/h2-3,5-6,8-13,21H,4,7,14-15H2,1H3,(H,27,32)(H,28,33)/t21-/m0/s1
InChIKeyHVPFIXRTLJMNOS-NRFANRHFSA-N
XLogP2.17
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 156869986) is N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is COc1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1.
What is the InChIKey of N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is HVPFIXRTLJMNOS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-34-17-10-8-16(9-11-17)28-25(33)23(31)21-7-4-14-29(21)22(30)15-27-24(32)19-12-13-26-20-6-3-2-5-18(19)20/h2-3,5-6,8-13,21H,4,7,14-15H2,1H3,(H,27,32)(H,28,33)/t21-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 156869986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).