4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one

C26H37N3O4 — CID 3242443

IUPAC4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCN(C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C26H37N3O4/c1-18(2)16-29-17-22(20-14-23(32-3)24(33-4)15-21(20)25(29)30)26(31)28-12-10-27(11-13-28)19-8-6-5-7-9-19/h14-15,17-19H,5-13,16H2,1-4H3
InChIKeyWZHWARRFZKMLCQ-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.77
Rot. Bonds6

About 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one

4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one (PubChem CID 3242443) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one
PubChem CID3242443
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCN(C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C26H37N3O4/c1-18(2)16-29-17-22(20-14-23(32-3)24(33-4)15-21(20)25(29)30)26(31)28-12-10-27(11-13-28)19-8-6-5-7-9-19/h14-15,17-19H,5-13,16H2,1-4H3
InChIKeyWZHWARRFZKMLCQ-UHFFFAOYSA-N
XLogP3.77
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
The IUPAC name of 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one (CID 3242443) is 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one.
What is the SMILES notation for 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
The canonical SMILES for 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one is COc1cc2c(C(=O)N3CCN(C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
The InChIKey is WZHWARRFZKMLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-18(2)16-29-17-22(20-14-23(32-3)24(33-4)15-21(20)25(29)30)26(31)28-12-10-27(11-13-28)19-8-6-5-7-9-19/h14-15,17-19H,5-13,16H2,1-4H3.
What are the key properties of 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one?
4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one has a molecular weight of 455.60 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylpiperazine-1-carbonyl)-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one is sourced from PubChem (CID 3242443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).