(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C24H31ClN2O3 — CID 119684254

IUPAC(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CCCC(N)C1)CC2.Cl
InChIInChI=1S/C24H30N2O3.ClH/c1-28-21-14-17-11-12-26(24(27)18-9-6-10-19(25)13-18)23(16-7-4-3-5-8-16)20(17)15-22(21)29-2;/h3-5,7-8,14-15,18-19,23H,6,9-13,25H2,1-2H3;1H
InChIKeyVZKNZIXHCGKKKL-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.12
Rot. Bonds4

About (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 119684254) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID119684254
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CCCC(N)C1)CC2.Cl
InChIInChI=1S/C24H30N2O3.ClH/c1-28-21-14-17-11-12-26(24(27)18-9-6-10-19(25)13-18)23(16-7-4-3-5-8-16)20(17)15-22(21)29-2;/h3-5,7-8,14-15,18-19,23H,6,9-13,25H2,1-2H3;1H
InChIKeyVZKNZIXHCGKKKL-UHFFFAOYSA-N
XLogP4.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 119684254) is (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CCCC(N)C1)CC2.Cl.
What is the InChIKey of (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is VZKNZIXHCGKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.ClH/c1-28-21-14-17-11-12-26(24(27)18-9-6-10-19(25)13-18)23(16-7-4-3-5-8-16)20(17)15-22(21)29-2;/h3-5,7-8,14-15,18-19,23H,6,9-13,25H2,1-2H3;1H.
What are the key properties of (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119684254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).