1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C23H34N2O2 — CID 59396190

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC[C@H]1CO)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C23H34N2O2/c26-17-20-10-6-14-24(20)15-13-22(27)25-16-12-18-7-4-5-11-21(18)23(25)19-8-2-1-3-9-19/h4-5,7,11,19-20,23,26H,1-3,6,8-10,12-17H2/t20-,23?/m0/s1
InChIKeyCVCNUMAXHKGZRP-AJZOCDQUSA-N
MW370.54 g/mol
LogP3.54
Rot. Bonds5

About 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 59396190) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID59396190
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC[C@H]1CO)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C23H34N2O2/c26-17-20-10-6-14-24(20)15-13-22(27)25-16-12-18-7-4-5-11-21(18)23(25)19-8-2-1-3-9-19/h4-5,7,11,19-20,23,26H,1-3,6,8-10,12-17H2/t20-,23?/m0/s1
InChIKeyCVCNUMAXHKGZRP-AJZOCDQUSA-N
XLogP3.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,3-dihydroindol-1-yl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 110888130
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
CID 70923031
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
CID 59396251
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one
CID 59396586
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110628098
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid
CID 67537813
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]ethanone
CID 59396279
(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 110288908
2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396503

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 59396190) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCN1CCC[C@H]1CO)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CVCNUMAXHKGZRP-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H34N2O2/c26-17-20-10-6-14-24(20)15-13-22(27)25-16-12-18-7-4-5-11-21(18)23(25)19-8-2-1-3-9-19/h4-5,7,11,19-20,23,26H,1-3,6,8-10,12-17H2/t20-,23?/m0/s1.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 370.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 59396190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).