N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide

C27H30N2O — CID 98336112

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)cc1
InChIInChI=1S/C27H30N2O/c1-3-18-8-11-20(12-9-18)26-16-24(22-6-4-5-7-25(22)29-26)27(30)28-17(2)23-15-19-10-13-21(23)14-19/h4-9,11-12,16-17,19,21,23H,3,10,13-15H2,1-2H3,(H,28,30)/t17-,19-,21-,23-/m0/s1
InChIKeyVKXFOSPCAOUWIC-JQIPMYIQSA-N
MW398.55 g/mol
LogP6.02
Rot. Bonds5

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide (PubChem CID 98336112) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
PubChem CID98336112
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)cc1
InChIInChI=1S/C27H30N2O/c1-3-18-8-11-20(12-9-18)26-16-24(22-6-4-5-7-25(22)29-26)27(30)28-17(2)23-15-19-10-13-21(23)14-19/h4-9,11-12,16-17,19,21,23H,3,10,13-15H2,1-2H3,(H,28,30)/t17-,19-,21-,23-/m0/s1
InChIKeyVKXFOSPCAOUWIC-JQIPMYIQSA-N
XLogP6.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4550674
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
CID 98337086
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 98271723
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 98271737
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518613
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 98399051
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 129376502
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 98336228
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 98271715
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 98371540
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 98162028
2-(4-ethylphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 3558127

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide (CID 98336112) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide is CCc1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)cc1.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide?
The InChIKey is VKXFOSPCAOUWIC-JQIPMYIQSA-N. The full InChI is InChI=1S/C27H30N2O/c1-3-18-8-11-20(12-9-18)26-16-24(22-6-4-5-7-25(22)29-26)27(30)28-17(2)23-15-19-10-13-21(23)14-19/h4-9,11-12,16-17,19,21,23H,3,10,13-15H2,1-2H3,(H,28,30)/t17-,19-,21-,23-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 98336112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).