3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C28H29N3O3 — CID 3239042

IUPAC3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C28H29N3O3/c1-29-26(20-12-14-22(34-2)15-13-20)25(23-10-6-7-11-24(23)27(29)32)28(33)31-18-16-30(17-19-31)21-8-4-3-5-9-21/h3-15,25-26H,16-19H2,1-2H3
InChIKeyYUYCSRIZGSGQOH-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.95
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 3239042) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID3239042
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C28H29N3O3/c1-29-26(20-12-14-22(34-2)15-13-20)25(23-10-6-7-11-24(23)27(29)32)28(33)31-18-16-30(17-19-31)21-8-4-3-5-9-21/h3-15,25-26H,16-19H2,1-2H3
InChIKeyYUYCSRIZGSGQOH-UHFFFAOYSA-N
XLogP3.95
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97264449
(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 98177821
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46503287

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 3239042) is 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is YUYCSRIZGSGQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-29-26(20-12-14-22(34-2)15-13-20)25(23-10-6-7-11-24(23)27(29)32)28(33)31-18-16-30(17-19-31)21-8-4-3-5-9-21/h3-15,25-26H,16-19H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 455.56 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3239042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).