3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C25H21BrN2O — CID 10837046

IUPAC3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(Br)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C25H21BrN2O/c1-2-20(17-11-5-3-6-12-17)28-25(29)22-19-15-9-10-16-21(19)27-24(23(22)26)18-13-7-4-8-14-18/h3-16,20H,2H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeySEGYHCCGUHTJGG-FQEVSTJZSA-N
MW445.36 g/mol
LogP6.55
Rot. Bonds5

About 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 10837046) has the molecular formula C25H21BrN2O and a molecular weight of 445.36 g/mol. Its IUPAC name is 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID10837046
Molecular FormulaC25H21BrN2O
Molecular Weight445.36 g/mol
Exact Mass444.08
IUPAC Name3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(Br)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C25H21BrN2O/c1-2-20(17-11-5-3-6-12-17)28-25(29)22-19-15-9-10-16-21(19)27-24(23(22)26)18-13-7-4-8-14-18/h3-16,20H,2H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeySEGYHCCGUHTJGG-FQEVSTJZSA-N
XLogP6.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 10837046) is 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(Br)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is SEGYHCCGUHTJGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21BrN2O/c1-2-20(17-11-5-3-6-12-17)28-25(29)22-19-15-9-10-16-21(19)27-24(23(22)26)18-13-7-4-8-14-18/h3-16,20H,2H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 10837046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).