N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide

C23H28N4O4 — CID 164611848

IUPACN-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCCCCCNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C23H28N4O4/c1-2-3-6-12-25-23(31)21(29)19-10-7-14-27(19)20(28)15-26-22(30)17-11-13-24-18-9-5-4-8-16(17)18/h4-5,8-9,11,13,19H,2-3,6-7,10,12,14-15H2,1H3,(H,25,31)(H,26,30)/t19-/m0/s1
InChIKeyKZUHSCPMFLPTMN-IBGZPJMESA-N
MW424.50 g/mol
LogP1.83
Rot. Bonds9

About N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide

N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide (PubChem CID 164611848) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
PubChem CID164611848
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCCCCCNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C23H28N4O4/c1-2-3-6-12-25-23(31)21(29)19-10-7-14-27(19)20(28)15-26-22(30)17-11-13-24-18-9-5-4-8-16(17)18/h4-5,8-9,11,13,19H,2-3,6-7,10,12,14-15H2,1H3,(H,25,31)(H,26,30)/t19-/m0/s1
InChIKeyKZUHSCPMFLPTMN-IBGZPJMESA-N
XLogP1.83
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide (CID 164611848) is N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide is CCCCCNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
The InChIKey is KZUHSCPMFLPTMN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O4/c1-2-3-6-12-25-23(31)21(29)19-10-7-14-27(19)20(28)15-26-22(30)17-11-13-24-18-9-5-4-8-16(17)18/h4-5,8-9,11,13,19H,2-3,6-7,10,12,14-15H2,1H3,(H,25,31)(H,26,30)/t19-/m0/s1.
What are the key properties of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 164611848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).