(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C31H35N3O6 — CID 98183949

IUPAC(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc([C@H]2[C@H](C(=O)N3CCN(c4ccccc4)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
InChIInChI=1S/C31H35N3O6/c1-32-29(20-11-12-24(37-2)25(17-20)38-3)28(22-18-26(39-4)27(40-5)19-23(22)30(32)35)31(36)34-15-13-33(14-16-34)21-9-7-6-8-10-21/h6-12,17-19,28-29H,13-16H2,1-5H3/t28-,29+/m1/s1
InChIKeyPBAOLYSLMDKFJS-WDYNHAJCSA-N
MW545.64 g/mol
LogP3.98
Rot. Bonds7

About (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 98183949) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID98183949
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Name(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc([C@H]2[C@H](C(=O)N3CCN(c4ccccc4)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
InChIInChI=1S/C31H35N3O6/c1-32-29(20-11-12-24(37-2)25(17-20)38-3)28(22-18-26(39-4)27(40-5)19-23(22)30(32)35)31(36)34-15-13-33(14-16-34)21-9-7-6-8-10-21/h6-12,17-19,28-29H,13-16H2,1-5H3/t28-,29+/m1/s1
InChIKeyPBAOLYSLMDKFJS-WDYNHAJCSA-N
XLogP3.98
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993838
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
(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
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92654891
6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 15996662
3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 18675675
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422332
4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 22422359
(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 98186625

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 98183949) is (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COc1ccc([C@H]2[C@H](C(=O)N3CCN(c4ccccc4)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC.
What is the InChIKey of (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is PBAOLYSLMDKFJS-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-32-29(20-11-12-24(37-2)25(17-20)38-3)28(22-18-26(39-4)27(40-5)19-23(22)30(32)35)31(36)34-15-13-33(14-16-34)21-9-7-6-8-10-21/h6-12,17-19,28-29H,13-16H2,1-5H3/t28-,29+/m1/s1.
What are the key properties of (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 545.64 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 98183949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).