N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C28H32N2O4 — CID 98399051

IUPACN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N2O4/c1-16(21-12-17-9-10-18(21)11-17)29-28(31)22-15-24(30-23-8-6-5-7-20(22)23)19-13-25(32-2)27(34-4)26(14-19)33-3/h5-8,13-18,21H,9-12H2,1-4H3,(H,29,31)/t16-,17+,18+,21-/m0/s1
InChIKeyJVBCGXWWTSCWOO-OOSNJVJTSA-N
MW460.57 g/mol
LogP5.48
Rot. Bonds7

About N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 98399051) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
PubChem CID98399051
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N2O4/c1-16(21-12-17-9-10-18(21)11-17)29-28(31)22-15-24(30-23-8-6-5-7-20(22)23)19-13-25(32-2)27(34-4)26(14-19)33-3/h5-8,13-18,21H,9-12H2,1-4H3,(H,29,31)/t16-,17+,18+,21-/m0/s1
InChIKeyJVBCGXWWTSCWOO-OOSNJVJTSA-N
XLogP5.48
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 98271737
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-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652
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-[(2S)-1-aminopropan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 120506277
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
CID 98124243

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 98399051) is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is JVBCGXWWTSCWOO-OOSNJVJTSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-16(21-12-17-9-10-18(21)11-17)29-28(31)22-15-24(30-23-8-6-5-7-20(22)23)19-13-25(32-2)27(34-4)26(14-19)33-3/h5-8,13-18,21H,9-12H2,1-4H3,(H,29,31)/t16-,17+,18+,21-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 98399051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).