3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one

C29H28N2O3 — CID 11476505

IUPAC3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(C3CCCN(C(=O)c4ccccc4)C3)c(-c3ccccc3)c2c1
InChIInChI=1S/C29H28N2O3/c1-30-27(22-14-9-17-31(19-22)28(32)21-12-7-4-8-13-21)26(20-10-5-3-6-11-20)25-18-23(34-2)15-16-24(25)29(30)33/h3-8,10-13,15-16,18,22H,9,14,17,19H2,1-2H3
InChIKeyYJOYBBDAPCAMHZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.23
Rot. Bonds4

About 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one

3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 11476505) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
PubChem CID11476505
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(C3CCCN(C(=O)c4ccccc4)C3)c(-c3ccccc3)c2c1
InChIInChI=1S/C29H28N2O3/c1-30-27(22-14-9-17-31(19-22)28(32)21-12-7-4-8-13-21)26(20-10-5-3-6-11-20)25-18-23(34-2)15-16-24(25)29(30)33/h3-8,10-13,15-16,18,22H,9,14,17,19H2,1-2H3
InChIKeyYJOYBBDAPCAMHZ-UHFFFAOYSA-N
XLogP5.23
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
CID 11417906
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808958
[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 1456159
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
(1-benzoylpiperidin-3-yl)-[4-(7-methoxyquinolin-4-yl)piperazin-1-yl]methanone
CID 166110422
(3-methoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456109
[(3R)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 95818963
(6-methoxy-3-phenyl-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 86878769
7-[(3S)-1-benzoylpyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 124978988

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one (CID 11476505) is 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one is COc1ccc2c(=O)n(C)c(C3CCCN(C(=O)c4ccccc4)C3)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is YJOYBBDAPCAMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-30-27(22-14-9-17-31(19-22)28(32)21-12-7-4-8-13-21)26(20-10-5-3-6-11-20)25-18-23(34-2)15-16-24(25)29(30)33/h3-8,10-13,15-16,18,22H,9,14,17,19H2,1-2H3.
What are the key properties of 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 452.55 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzoylpiperidin-3-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 11476505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).