N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide

C24H31N5O — CID 92627694

IUPACN-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide
SMILESC[C@@H](CCN1CCCCCC1)NC(=O)c1cc(-c2ccn(C)n2)nc2ccccc12
InChIInChI=1S/C24H31N5O/c1-18(11-16-29-13-7-3-4-8-14-29)25-24(30)20-17-23(22-12-15-28(2)27-22)26-21-10-6-5-9-19(20)21/h5-6,9-10,12,15,17-18H,3-4,7-8,11,13-14,16H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeyAWSXKQROGIDMSR-SFHVURJKSA-N
MW405.55 g/mol
LogP4.02
Rot. Bonds6

About N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide

N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide (PubChem CID 92627694) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide
PubChem CID92627694
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC NameN-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide
SMILESC[C@@H](CCN1CCCCCC1)NC(=O)c1cc(-c2ccn(C)n2)nc2ccccc12
InChIInChI=1S/C24H31N5O/c1-18(11-16-29-13-7-3-4-8-14-29)25-24(30)20-17-23(22-12-15-28(2)27-22)26-21-10-6-5-9-19(20)21/h5-6,9-10,12,15,17-18H,3-4,7-8,11,13-14,16H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeyAWSXKQROGIDMSR-SFHVURJKSA-N
XLogP4.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-(4-chlorophenoxy)propan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide
CID 124582230
2-(1-methylpyrazol-3-yl)-N-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]quinoline-4-carboxamide
CID 92626923
2-(1-methylpyrazol-4-yl)-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-4-carboxamide
CID 46977229
2-(3,4-dimethylphenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749415
2-(1-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19513034
2-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749525
N-butan-2-yl-2-(furan-2-yl)quinoline-4-carboxamide
CID 3637493
N-(2-piperidin-1-ylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 42749438
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
N-[(2S)-pentan-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 25337304
N-(4-aminobutan-2-yl)-2-methylquinoline-4-carboxamide
CID 62094391
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide?
The IUPAC name of N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide (CID 92627694) is N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide is C[C@@H](CCN1CCCCCC1)NC(=O)c1cc(-c2ccn(C)n2)nc2ccccc12.
What is the InChIKey of N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide?
The InChIKey is AWSXKQROGIDMSR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O/c1-18(11-16-29-13-7-3-4-8-14-29)25-24(30)20-17-23(22-12-15-28(2)27-22)26-21-10-6-5-9-19(20)21/h5-6,9-10,12,15,17-18H,3-4,7-8,11,13-14,16H2,1-2H3,(H,25,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide?
N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(azepan-1-yl)butan-2-yl]-2-(1-methylpyrazol-3-yl)quinoline-4-carboxamide is sourced from PubChem (CID 92627694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).