2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H34N2O2 — CID 163475343

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCC1c2ccc(C)cc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C22H34N2O2/c1-3-7-20-19-9-8-17(2)14-18(19)10-13-24(20)21(25)15-23-16-22(26)11-5-4-6-12-22/h8-9,14,20,23,26H,3-7,10-13,15-16H2,1-2H3
InChIKeyBZXKYJFMXQJKPF-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.51
Rot. Bonds6

About 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 163475343) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID163475343
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCC1c2ccc(C)cc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C22H34N2O2/c1-3-7-20-19-9-8-17(2)14-18(19)10-13-24(20)21(25)15-23-16-22(26)11-5-4-6-12-22/h8-9,14,20,23,26H,3-7,10-13,15-16H2,1-2H3
InChIKeyBZXKYJFMXQJKPF-UHFFFAOYSA-N
XLogP3.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 163475343) is 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCCC1c2ccc(C)cc2CCN1C(=O)CNCC1(O)CCCCC1.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is BZXKYJFMXQJKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-3-7-20-19-9-8-17(2)14-18(19)10-13-24(20)21(25)15-23-16-22(26)11-5-4-6-12-22/h8-9,14,20,23,26H,3-7,10-13,15-16H2,1-2H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 358.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 163475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).