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

C29H34N2O — CID 98337086

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C29H34N2O/c1-18(24-16-19-9-10-21(24)15-19)30-28(32)25-17-27(31-26-8-6-5-7-23(25)26)20-11-13-22(14-12-20)29(2,3)4/h5-8,11-14,17-19,21,24H,9-10,15-16H2,1-4H3,(H,30,32)/t18-,19+,21+,24-/m1/s1
InChIKeyJZHYJIYCLMFOKD-RLIDHQHUSA-N
MW426.60 g/mol
LogP6.75
Rot. Bonds4

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

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide (PubChem CID 98337086) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
PubChem CID98337086
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C29H34N2O/c1-18(24-16-19-9-10-21(24)15-19)30-28(32)25-17-27(31-26-8-6-5-7-23(25)26)20-11-13-22(14-12-20)29(2,3)4/h5-8,11-14,17-19,21,24H,9-10,15-16H2,1-4H3,(H,30,32)/t18-,19+,21+,24-/m1/s1
InChIKeyJZHYJIYCLMFOKD-RLIDHQHUSA-N
XLogP6.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 98336112
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4550674
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-[(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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518613
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
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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide (CID 98337086) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?
The InChIKey is JZHYJIYCLMFOKD-RLIDHQHUSA-N. The full InChI is InChI=1S/C29H34N2O/c1-18(24-16-19-9-10-21(24)15-19)30-28(32)25-17-27(31-26-8-6-5-7-23(25)26)20-11-13-22(14-12-20)29(2,3)4/h5-8,11-14,17-19,21,24H,9-10,15-16H2,1-4H3,(H,30,32)/t18-,19+,21+,24-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide has a molecular weight of 426.60 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 98337086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).