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

C24H35ClN2O2 — CID 59396296

IUPAC1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESO=C(CNCC1(O)CCCCC1)N1CCc2c(Cl)cccc2C1C1CCCCC1
InChIInChI=1S/C24H35ClN2O2/c25-21-11-7-10-20-19(21)12-15-27(23(20)18-8-3-1-4-9-18)22(28)16-26-17-24(29)13-5-2-6-14-24/h7,10-11,18,23,26,29H,1-6,8-9,12-17H2
InChIKeyPAVKXZPBGWWARW-UHFFFAOYSA-N
MW419.01 g/mol
LogP4.63
Rot. Bonds5

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

1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (PubChem CID 59396296) has the molecular formula C24H35ClN2O2 and a molecular weight of 419.01 g/mol. Its IUPAC name is 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.

Molecular Properties

Compound Name1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
PubChem CID59396296
Molecular FormulaC24H35ClN2O2
Molecular Weight419.01 g/mol
Exact Mass418.24
IUPAC Name1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESO=C(CNCC1(O)CCCCC1)N1CCc2c(Cl)cccc2C1C1CCCCC1
InChIInChI=1S/C24H35ClN2O2/c25-21-11-7-10-20-19(21)12-15-27(23(20)18-8-3-1-4-9-18)22(28)16-26-17-24(29)13-5-2-6-14-24/h7,10-11,18,23,26,29H,1-6,8-9,12-17H2
InChIKeyPAVKXZPBGWWARW-UHFFFAOYSA-N
XLogP4.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The IUPAC name of 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (CID 59396296) is 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.
What is the SMILES notation for 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The canonical SMILES for 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is O=C(CNCC1(O)CCCCC1)N1CCc2c(Cl)cccc2C1C1CCCCC1.
What is the InChIKey of 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The InChIKey is PAVKXZPBGWWARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O2/c25-21-11-7-10-20-19(21)12-15-27(23(20)18-8-3-1-4-9-18)22(28)16-26-17-24(29)13-5-2-6-14-24/h7,10-11,18,23,26,29H,1-6,8-9,12-17H2.
What are the key properties of 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone has a molecular weight of 419.01 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is sourced from PubChem (CID 59396296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).