benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate

C28H36N2O3 — CID 70340100

IUPACbenzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H]2CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1
InChIInChI=1S/C28H36N2O3/c1-29(27(32)33-20-22-6-3-2-4-7-22)25-13-12-24-19-30(18-21-10-11-21)15-14-28(24,17-25)23-8-5-9-26(31)16-23/h2-9,16,21,24-25,31H,10-15,17-20H2,1H3/t24-,25+,28+/m1/s1
InChIKeySQYLZCSIZGXJLR-QQNWGBJXSA-N
MW448.61 g/mol
LogP5.18
Rot. Bonds6

About benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate

benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate (PubChem CID 70340100) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate
PubChem CID70340100
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Namebenzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H]2CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1
InChIInChI=1S/C28H36N2O3/c1-29(27(32)33-20-22-6-3-2-4-7-22)25-13-12-24-19-30(18-21-10-11-21)15-14-28(24,17-25)23-8-5-9-26(31)16-23/h2-9,16,21,24-25,31H,10-15,17-20H2,1H3/t24-,25+,28+/m1/s1
InChIKeySQYLZCSIZGXJLR-QQNWGBJXSA-N
XLogP5.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate with MolForge

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Related Compounds

N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 70337399
[3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70340463
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
(E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
CID 70341202
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 56999125
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57032648
N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 70336222
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
CID 22818575
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
CID 70339822
benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 56998996
[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339347

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate (CID 70340100) is benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H]2CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1.
What is the InChIKey of benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate?
The InChIKey is SQYLZCSIZGXJLR-QQNWGBJXSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-29(27(32)33-20-22-6-3-2-4-7-22)25-13-12-24-19-30(18-21-10-11-21)15-14-28(24,17-25)23-8-5-9-26(31)16-23/h2-9,16,21,24-25,31H,10-15,17-20H2,1H3/t24-,25+,28+/m1/s1.
What are the key properties of benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate?
benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate has a molecular weight of 448.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 70340100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).