1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone

C20H30N2O2 — CID 59396412

IUPAC1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCc1cccc2c1CCN(C(=O)CNCC1(O)CCCCC1)C2C
InChIInChI=1S/C20H30N2O2/c1-15-7-6-8-18-16(2)22(12-9-17(15)18)19(23)13-21-14-20(24)10-4-3-5-11-20/h6-8,16,21,24H,3-5,9-14H2,1-2H3
InChIKeyBPKWXMDJRZNACS-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.73
Rot. Bonds4

About 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone

1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (PubChem CID 59396412) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.

Molecular Properties

Compound Name1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
PubChem CID59396412
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCc1cccc2c1CCN(C(=O)CNCC1(O)CCCCC1)C2C
InChIInChI=1S/C20H30N2O2/c1-15-7-6-8-18-16(2)22(12-9-17(15)18)19(23)13-21-14-20(24)10-4-3-5-11-20/h6-8,16,21,24H,3-5,9-14H2,1-2H3
InChIKeyBPKWXMDJRZNACS-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The IUPAC name of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (CID 59396412) is 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.
What is the SMILES notation for 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The canonical SMILES for 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is Cc1cccc2c1CCN(C(=O)CNCC1(O)CCCCC1)C2C.
What is the InChIKey of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The InChIKey is BPKWXMDJRZNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15-7-6-8-18-16(2)22(12-9-17(15)18)19(23)13-21-14-20(24)10-4-3-5-11-20/h6-8,16,21,24H,3-5,9-14H2,1-2H3.
What are the key properties of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is sourced from PubChem (CID 59396412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).