N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide

C19H22N4O — CID 96579004

IUPACN-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NCC[C@H](C)n2ccnc2)c2cccc(C)c2n1
InChIInChI=1S/C19H22N4O/c1-13-5-4-6-16-17(11-14(2)22-18(13)16)19(24)21-8-7-15(3)23-10-9-20-12-23/h4-6,9-12,15H,7-8H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyLXZVCUMJRXAWKM-HNNXBMFYSA-N
MW322.41 g/mol
LogP3.43
Rot. Bonds5

About N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide

N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide (PubChem CID 96579004) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide
PubChem CID96579004
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC NameN-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NCC[C@H](C)n2ccnc2)c2cccc(C)c2n1
InChIInChI=1S/C19H22N4O/c1-13-5-4-6-16-17(11-14(2)22-18(13)16)19(24)21-8-7-15(3)23-10-9-20-12-23/h4-6,9-12,15H,7-8H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyLXZVCUMJRXAWKM-HNNXBMFYSA-N
XLogP3.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,8-dimethyl-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]quinoline-4-carboxamide
CID 70718889
N-(3-imidazol-1-ylpropyl)-8-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 17373735
N-[2-(dimethylsulfamoyl)ethyl]-2,8-dimethylquinoline-4-carboxamide
CID 46993368
2,8-dimethyl-N-[2-[(2R)-4-methylmorpholin-2-yl]ethyl]quinoline-4-carboxamide
CID 95194938
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2,8-dimethylquinoline-4-carboxamide
CID 51586879
8-fluoro-2-methyl-N-propylquinoline-4-carboxamide
CID 110489274
2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
CID 46997083
N-(2-hydroxyethyl)-8-methyl-2-phenylquinoline-4-carboxamide
CID 5033603
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,8-dimethylquinoline-4-carboxamide
CID 70719625
(2S)-2-hydroxy-4-[(2-methylquinoline-4-carbonyl)amino]butanoic acid
CID 107834591
N-benzyl-8-methyl-2-phenylquinoline-4-carboxamide
CID 3639002
N-butan-2-yl-8-chloro-2-methylquinoline-4-carboxamide
CID 53016160

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide?
The IUPAC name of N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide (CID 96579004) is N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide.
What is the SMILES notation for N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide?
The canonical SMILES for N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide is Cc1cc(C(=O)NCC[C@H](C)n2ccnc2)c2cccc(C)c2n1.
What is the InChIKey of N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide?
The InChIKey is LXZVCUMJRXAWKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-5-4-6-16-17(11-14(2)22-18(13)16)19(24)21-8-7-15(3)23-10-9-20-12-23/h4-6,9-12,15H,7-8H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide?
N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-imidazol-1-ylbutyl]-2,8-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 96579004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).