N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide

C21H27N3O — CID 52515339

IUPACN-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C21H27N3O/c1-15-8-2-4-10-18(15)23-21(25)17-14-16-9-3-5-11-19(16)22-20(17)24-12-6-7-13-24/h3,5,9,11,14-15,18H,2,4,6-8,10,12-13H2,1H3,(H,23,25)/t15-,18-/m0/s1
InChIKeyCANUIGALHIAZRZ-YJBOKZPZSA-N
MW337.47 g/mol
LogP4.14
Rot. Bonds3

About N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide

N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide (PubChem CID 52515339) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
PubChem CID52515339
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C21H27N3O/c1-15-8-2-4-10-18(15)23-21(25)17-14-16-9-3-5-11-19(16)22-20(17)24-12-6-7-13-24/h3,5,9,11,14-15,18H,2,4,6-8,10,12-13H2,1H3,(H,23,25)/t15-,18-/m0/s1
InChIKeyCANUIGALHIAZRZ-YJBOKZPZSA-N
XLogP4.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide (CID 52515339) is N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide is C[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2nc1N1CCCC1.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The InChIKey is CANUIGALHIAZRZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-8-2-4-10-18(15)23-21(25)17-14-16-9-3-5-11-19(16)22-20(17)24-12-6-7-13-24/h3,5,9,11,14-15,18H,2,4,6-8,10,12-13H2,1H3,(H,23,25)/t15-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 52515339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).