N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide

C28H31BrN2O — CID 98271715

IUPACN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C28H31BrN2O/c1-16(2)19-6-8-20(9-7-19)27-15-25(24-14-22(29)10-11-26(24)31-27)28(32)30-17(3)23-13-18-4-5-21(23)12-18/h6-11,14-18,21,23H,4-5,12-13H2,1-3H3,(H,30,32)/t17-,18-,21-,23-/m1/s1
InChIKeyHCEJKWOPQZQTPB-SVVKQXANSA-N
MW491.47 g/mol
LogP7.34
Rot. Bonds5

About N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide (PubChem CID 98271715) has the molecular formula C28H31BrN2O and a molecular weight of 491.47 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
PubChem CID98271715
Molecular FormulaC28H31BrN2O
Molecular Weight491.47 g/mol
Exact Mass490.16
IUPAC NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C28H31BrN2O/c1-16(2)19-6-8-20(9-7-19)27-15-25(24-14-22(29)10-11-26(24)31-27)28(32)30-17(3)23-13-18-4-5-21(23)12-18/h6-11,14-18,21,23H,4-5,12-13H2,1-3H3,(H,30,32)/t17-,18-,21-,23-/m1/s1
InChIKeyHCEJKWOPQZQTPB-SVVKQXANSA-N
XLogP7.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
CID 98337086
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-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-(2-adamantyl)-6-bromo-2-pyridin-4-ylquinoline-4-carboxamide
CID 2220478
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509390
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide?
The IUPAC name of 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) is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide is CC(C)c1ccc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide?
The InChIKey is HCEJKWOPQZQTPB-SVVKQXANSA-N. The full InChI is InChI=1S/C28H31BrN2O/c1-16(2)19-6-8-20(9-7-19)27-15-25(24-14-22(29)10-11-26(24)31-27)28(32)30-17(3)23-13-18-4-5-21(23)12-18/h6-11,14-18,21,23H,4-5,12-13H2,1-3H3,(H,30,32)/t17-,18-,21-,23-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide?
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 98271715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).