N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C27H25BrN2O4 — CID 92821447

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H25BrN2O4/c1-16(17-9-11-19(28)12-10-17)29-27(31)21-15-23(30-22-8-6-5-7-20(21)22)18-13-24(32-2)26(34-4)25(14-18)33-3/h5-16H,1-4H3,(H,29,31)/t16-/m0/s1
InChIKeyWASRIRRHTHLRCS-INIZCTEOSA-N
MW521.41 g/mol
LogP6.18
Rot. Bonds7

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 92821447) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
PubChem CID92821447
Molecular FormulaC27H25BrN2O4
Molecular Weight521.41 g/mol
Exact Mass520.10
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H25BrN2O4/c1-16(17-9-11-19(28)12-10-17)29-27(31)21-15-23(30-22-8-6-5-7-20(21)22)18-13-24(32-2)26(34-4)25(14-18)33-3/h5-16H,1-4H3,(H,29,31)/t16-/m0/s1
InChIKeyWASRIRRHTHLRCS-INIZCTEOSA-N
XLogP6.18
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 46098159
N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 2220812
N-[(2S)-1-aminopropan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 120506277
N-(2-bromophenyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 42993277
N-(3-methylbutyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 35139214
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 7028903
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]quinoline-4-carboxamide
CID 40875191
2-(4-butoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3274863
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 98399051
N-[(3,5-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 46098754

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 92821447) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is WASRIRRHTHLRCS-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-16(17-9-11-19(28)12-10-17)29-27(31)21-15-23(30-22-8-6-5-7-20(21)22)18-13-24(32-2)26(34-4)25(14-18)33-3/h5-16H,1-4H3,(H,29,31)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 521.41 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 92821447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).