4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C25H26BrN3O2 — CID 4091557

IUPAC4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)n2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H26BrN3O2/c1-14-7-5-10-20(27-14)29-24(31)21-15(2)28-18-12-25(3,4)13-19(30)23(18)22(21)16-8-6-9-17(26)11-16/h5-11,22,28H,12-13H2,1-4H3,(H,27,29,31)
InChIKeyWZJNZTYDUDVWBF-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.40
Rot. Bonds3

About 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 4091557) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID4091557
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)n2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H26BrN3O2/c1-14-7-5-10-20(27-14)29-24(31)21-15(2)28-18-12-25(3,4)13-19(30)23(18)22(21)16-8-6-9-17(26)11-16/h5-11,22,28H,12-13H2,1-4H3,(H,27,29,31)
InChIKeyWZJNZTYDUDVWBF-UHFFFAOYSA-N
XLogP5.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 4091557) is 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(C)n2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is WZJNZTYDUDVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-14-7-5-10-20(27-14)29-24(31)21-15(2)28-18-12-25(3,4)13-19(30)23(18)22(21)16-8-6-9-17(26)11-16/h5-11,22,28H,12-13H2,1-4H3,(H,27,29,31).
What are the key properties of 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 480.41 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 4091557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).