benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate

C18H26N2O3 — CID 68849292

IUPACbenzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate
SMILESO=C(N[C@H]1CC[C@]2(CO)CNCC[C@H]2C1)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c21-13-18-8-6-16(10-15(18)7-9-19-12-18)20-17(22)23-11-14-4-2-1-3-5-14/h1-5,15-16,19,21H,6-13H2,(H,20,22)/t15-,16-,18+/m0/s1
InChIKeyYNPVWOQAKJEMGU-XYJFISCASA-N
MW318.42 g/mol
LogP2.05
Rot. Bonds4

About benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate

benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate (PubChem CID 68849292) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate
PubChem CID68849292
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebenzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate
SMILESO=C(N[C@H]1CC[C@]2(CO)CNCC[C@H]2C1)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c21-13-18-8-6-16(10-15(18)7-9-19-12-18)20-17(22)23-11-14-4-2-1-3-5-14/h1-5,15-16,19,21H,6-13H2,(H,20,22)/t15-,16-,18+/m0/s1
InChIKeyYNPVWOQAKJEMGU-XYJFISCASA-N
XLogP2.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate 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

benzyl N-[(4aR,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate
CID 68849295
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
(2R)-2-(hydroxymethyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175472031
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
2-[(2S,4S)-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 159355657
benzyl N-[3-[(1-hydroxycyclopentyl)methylamino]cyclobutyl]carbamate
CID 103393492
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-(2-aminospiro[2.5]octan-6-yl)carbamate
CID 130138434

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate?
The IUPAC name of benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate (CID 68849292) is benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate?
The canonical SMILES for benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate is O=C(N[C@H]1CC[C@]2(CO)CNCC[C@H]2C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate?
The InChIKey is YNPVWOQAKJEMGU-XYJFISCASA-N. The full InChI is InChI=1S/C18H26N2O3/c21-13-18-8-6-16(10-15(18)7-9-19-12-18)20-17(22)23-11-14-4-2-1-3-5-14/h1-5,15-16,19,21H,6-13H2,(H,20,22)/t15-,16-,18+/m0/s1.
What are the key properties of benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate?
benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate is sourced from PubChem (CID 68849292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).