dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium

C23H35N2O+ — CID 2105503

IUPACdicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
SMILESO=C(C[NH+](C1CCCCC1)C1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H34N2O/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h7-10,21-22H,1-6,11-18H2/p+1
InChIKeyYJGMGNKJGNMJOH-UHFFFAOYSA-O
MW355.55 g/mol
LogP3.12
Rot. Bonds4

About dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium

dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium (PubChem CID 2105503) has the molecular formula C23H35N2O+ and a molecular weight of 355.55 g/mol. Its IUPAC name is dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium.

Molecular Properties

Compound Namedicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
PubChem CID2105503
Molecular FormulaC23H35N2O+
Molecular Weight355.55 g/mol
Exact Mass355.27
IUPAC Namedicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
SMILESO=C(C[NH+](C1CCCCC1)C1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H34N2O/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h7-10,21-22H,1-6,11-18H2/p+1
InChIKeyYJGMGNKJGNMJOH-UHFFFAOYSA-O
XLogP3.12
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
2-[cyclopentyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
CID 56813195
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium?
The IUPAC name of dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium (CID 2105503) is dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium.
What is the SMILES notation for dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium?
The canonical SMILES for dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium is O=C(C[NH+](C1CCCCC1)C1CCCCC1)N1CCc2ccccc2C1.
What is the InChIKey of dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium?
The InChIKey is YJGMGNKJGNMJOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N2O/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h7-10,21-22H,1-6,11-18H2/p+1.
What are the key properties of dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium?
dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium has a molecular weight of 355.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium is sourced from PubChem (CID 2105503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).