(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C22H20BrN3O2 — CID 1022458

IUPAC(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H20BrN3O2/c1-13-19(22(28)26-18-11-10-15(23)12-24-18)20(14-6-3-2-4-7-14)21-16(25-13)8-5-9-17(21)27/h2-4,6-7,10-12,20,25H,5,8-9H2,1H3,(H,24,26,28)/t20-/m1/s1
InChIKeyJFGYCFHDVOMGFZ-HXUWFJFHSA-N
MW438.33 g/mol
LogP4.45
Rot. Bonds3

About (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1022458) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1022458
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H20BrN3O2/c1-13-19(22(28)26-18-11-10-15(23)12-24-18)20(14-6-3-2-4-7-14)21-16(25-13)8-5-9-17(21)27/h2-4,6-7,10-12,20,25H,5,8-9H2,1H3,(H,24,26,28)/t20-/m1/s1
InChIKeyJFGYCFHDVOMGFZ-HXUWFJFHSA-N
XLogP4.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1022458) is (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is JFGYCFHDVOMGFZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-13-19(22(28)26-18-11-10-15(23)12-24-18)20(14-6-3-2-4-7-14)21-16(25-13)8-5-9-17(21)27/h2-4,6-7,10-12,20,25H,5,8-9H2,1H3,(H,24,26,28)/t20-/m1/s1.
What are the key properties of (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 438.33 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1022458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).