N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide

C23H25N3O2 — CID 97116888

IUPACN-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccccc1[C@@H]1CCN(CCNC(=O)c2cc(=O)[nH]c3ccccc23)C1
InChIInChI=1S/C23H25N3O2/c1-16-6-2-3-7-18(16)17-10-12-26(15-17)13-11-24-23(28)20-14-22(27)25-21-9-5-4-8-19(20)21/h2-9,14,17H,10-13,15H2,1H3,(H,24,28)(H,25,27)/t17-/m1/s1
InChIKeyKWICSKUAJLNKJK-QGZVFWFLSA-N
MW375.47 g/mol
LogP3.06
Rot. Bonds5

About N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide

N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 97116888) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID97116888
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccccc1[C@@H]1CCN(CCNC(=O)c2cc(=O)[nH]c3ccccc23)C1
InChIInChI=1S/C23H25N3O2/c1-16-6-2-3-7-18(16)17-10-12-26(15-17)13-11-24-23(28)20-14-22(27)25-21-9-5-4-8-19(20)21/h2-9,14,17H,10-13,15H2,1H3,(H,24,28)(H,25,27)/t17-/m1/s1
InChIKeyKWICSKUAJLNKJK-QGZVFWFLSA-N
XLogP3.06
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide (CID 97116888) is N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide is Cc1ccccc1[C@@H]1CCN(CCNC(=O)c2cc(=O)[nH]c3ccccc23)C1.
What is the InChIKey of N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is KWICSKUAJLNKJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16-6-2-3-7-18(16)17-10-12-26(15-17)13-11-24-23(28)20-14-22(27)25-21-9-5-4-8-19(20)21/h2-9,14,17H,10-13,15H2,1H3,(H,24,28)(H,25,27)/t17-/m1/s1.
What are the key properties of N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide?
N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 97116888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).