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

C22H19Br2N3O2 — CID 1022568

IUPAC(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H19Br2N3O2/c1-12-19(22(29)27-18-10-9-15(24)11-25-18)20(13-5-7-14(23)8-6-13)21-16(26-12)3-2-4-17(21)28/h5-11,20,26H,2-4H2,1H3,(H,25,27,29)/t20-/m0/s1
InChIKeyOQCCAFUIDVCOFV-FQEVSTJZSA-N
MW517.22 g/mol
LogP5.21
Rot. Bonds3

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

(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1022568) has the molecular formula C22H19Br2N3O2 and a molecular weight of 517.22 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1022568
Molecular FormulaC22H19Br2N3O2
Molecular Weight517.22 g/mol
Exact Mass514.98
IUPAC Name(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H19Br2N3O2/c1-12-19(22(29)27-18-10-9-15(24)11-25-18)20(13-5-7-14(23)8-6-13)21-16(26-12)3-2-4-17(21)28/h5-11,20,26H,2-4H2,1H3,(H,25,27,29)/t20-/m0/s1
InChIKeyOQCCAFUIDVCOFV-FQEVSTJZSA-N
XLogP5.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1022568) is (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is OQCCAFUIDVCOFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19Br2N3O2/c1-12-19(22(29)27-18-10-9-15(24)11-25-18)20(13-5-7-14(23)8-6-13)21-16(26-12)3-2-4-17(21)28/h5-11,20,26H,2-4H2,1H3,(H,25,27,29)/t20-/m0/s1.
What are the key properties of (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 517.22 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1022568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).