4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one

C26H30ClN3O4 — CID 5322756

IUPAC4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C26H30ClN3O4/c1-17(2)15-30-16-22(20-13-23(33-3)24(34-4)14-21(20)25(30)31)26(32)29-10-8-28(9-11-29)19-7-5-6-18(27)12-19/h5-7,12-14,16-17H,8-11,15H2,1-4H3
InChIKeyMHYACDMIBYWRGW-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.29
Rot. Bonds6

About 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one (PubChem CID 5322756) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one
PubChem CID5322756
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C26H30ClN3O4/c1-17(2)15-30-16-22(20-13-23(33-3)24(34-4)14-21(20)25(30)31)26(32)29-10-8-28(9-11-29)19-7-5-6-18(27)12-19/h5-7,12-14,16-17H,8-11,15H2,1-4H3
InChIKeyMHYACDMIBYWRGW-UHFFFAOYSA-N
XLogP4.29
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one (CID 5322756) is 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one is COc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
The InChIKey is MHYACDMIBYWRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-17(2)15-30-16-22(20-13-23(33-3)24(34-4)14-21(20)25(30)31)26(32)29-10-8-28(9-11-29)19-7-5-6-18(27)12-19/h5-7,12-14,16-17H,8-11,15H2,1-4H3.
What are the key properties of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one has a molecular weight of 484.00 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one is sourced from PubChem (CID 5322756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).