benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate

C27H34N2O3 — CID 57160452

IUPACbenzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)OCc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C27H34N2O3/c1-3-15-29-16-14-27(22-10-7-11-25(17-22)31-2)18-24(13-12-23(27)19-29)28-26(30)32-20-21-8-5-4-6-9-21/h3-11,17,23-24H,1,12-16,18-20H2,2H3,(H,28,30)/t23-,24+,27+/m1/s1
InChIKeyGYWKCOYGWXZQMC-DXBVXKBHSA-N
MW434.58 g/mol
LogP4.92
Rot. Bonds7

About benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate

benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate (PubChem CID 57160452) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
PubChem CID57160452
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Namebenzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)OCc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C27H34N2O3/c1-3-15-29-16-14-27(22-10-7-11-25(17-22)31-2)18-24(13-12-23(27)19-29)28-26(30)32-20-21-8-5-4-6-9-21/h3-11,17,23-24H,1,12-16,18-20H2,2H3,(H,28,30)/t23-,24+,27+/m1/s1
InChIKeyGYWKCOYGWXZQMC-DXBVXKBHSA-N
XLogP4.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate with MolForge

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Related Compounds

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
benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate
CID 70336457
(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 22441342
[3-[6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441254
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18661904
[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-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
CID 70338185
[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 18661859
[4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441373
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19071570
(E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 18661887
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67668815

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate?
The IUPAC name of benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate (CID 57160452) is benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate?
The canonical SMILES for benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)OCc3ccccc3)CC[C@@H]2C1.
What is the InChIKey of benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate?
The InChIKey is GYWKCOYGWXZQMC-DXBVXKBHSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-3-15-29-16-14-27(22-10-7-11-25(17-22)31-2)18-24(13-12-23(27)19-29)28-26(30)32-20-21-8-5-4-6-9-21/h3-11,17,23-24H,1,12-16,18-20H2,2H3,(H,28,30)/t23-,24+,27+/m1/s1.
What are the key properties of benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate?
benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 4.92, 7 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)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate is sourced from PubChem (CID 57160452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).