2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C24H34N2O3 — CID 70923041

IUPAC2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCC1c2ccccc2CCN1C(=O)CNC1CCC2CC3CC(O)(C2)CC31
InChIInChI=1S/C24H34N2O3/c1-29-15-22-19-5-3-2-4-17(19)8-9-26(22)23(27)14-25-21-7-6-16-10-18-12-24(28,11-16)13-20(18)21/h2-5,16,18,20-22,25,28H,6-15H2,1H3
InChIKeyRNZKWLYMOFICHR-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.68
Rot. Bonds5

About 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 70923041) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID70923041
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCC1c2ccccc2CCN1C(=O)CNC1CCC2CC3CC(O)(C2)CC31
InChIInChI=1S/C24H34N2O3/c1-29-15-22-19-5-3-2-4-17(19)8-9-26(22)23(27)14-25-21-7-6-16-10-18-12-24(28,11-16)13-20(18)21/h2-5,16,18,20-22,25,28H,6-15H2,1H3
InChIKeyRNZKWLYMOFICHR-UHFFFAOYSA-N
XLogP2.68
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-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

Related Compounds

1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone
CID 70960062
1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396307
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396704
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396549
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346984
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 70923041) is 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COCC1c2ccccc2CCN1C(=O)CNC1CCC2CC3CC(O)(C2)CC31.
What is the InChIKey of 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is RNZKWLYMOFICHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-29-15-22-19-5-3-2-4-17(19)8-9-26(22)23(27)14-25-21-7-6-16-10-18-12-24(28,11-16)13-20(18)21/h2-5,16,18,20-22,25,28H,6-15H2,1H3.
What are the key properties of 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 398.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 70923041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).