5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one

C32H33BrN2O5 — CID 166345572

IUPAC5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC(C(=O)N3CC=C(c4cccc(Br)c4)CC3)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H33BrN2O5/c1-38-26-10-8-25(9-11-26)35-30(36)14-12-27(31(35)23-7-13-28(39-2)29(20-23)40-3)32(37)34-17-15-21(16-18-34)22-5-4-6-24(33)19-22/h4-11,13,15,19-20,27,31H,12,14,16-18H2,1-3H3
InChIKeyANGVZPLRIJFQIX-UHFFFAOYSA-N
MW605.53 g/mol
LogP6.28
Rot. Bonds7

About 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one

5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one (PubChem CID 166345572) has the molecular formula C32H33BrN2O5 and a molecular weight of 605.53 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
PubChem CID166345572
Molecular FormulaC32H33BrN2O5
Molecular Weight605.53 g/mol
Exact Mass604.16
IUPAC Name5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC(C(=O)N3CC=C(c4cccc(Br)c4)CC3)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H33BrN2O5/c1-38-26-10-8-25(9-11-26)35-30(36)14-12-27(31(35)23-7-13-28(39-2)29(20-23)40-3)32(37)34-17-15-21(16-18-34)22-5-4-6-24(33)19-22/h4-11,13,15,19-20,27,31H,12,14,16-18H2,1-3H3
InChIKeyANGVZPLRIJFQIX-UHFFFAOYSA-N
XLogP6.28
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 25476275
5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 166354099
5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
CID 166345350
5-[3-(3,4-dichlorophenoxy)piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 166346092
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 22421992
(5R,6S)-5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-1,6-bis(4-methoxyphenyl)piperidin-2-one
CID 41207711
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-6-oxopiperidine-3-carboxamide
CID 42917796
6-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 53298050
5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
CID 166348507
(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 94850280
6-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)piperidin-2-one
CID 22422028
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(2-methoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 134016755

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The IUPAC name of 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one (CID 166345572) is 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC(C(=O)N3CC=C(c4cccc(Br)c4)CC3)C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The InChIKey is ANGVZPLRIJFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN2O5/c1-38-26-10-8-25(9-11-26)35-30(36)14-12-27(31(35)23-7-13-28(39-2)29(20-23)40-3)32(37)34-17-15-21(16-18-34)22-5-4-6-24(33)19-22/h4-11,13,15,19-20,27,31H,12,14,16-18H2,1-3H3.
What are the key properties of 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one has a molecular weight of 605.53 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 166345572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).