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

C26H32N2O3 — CID 56998996

IUPACbenzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)OCc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C26H32N2O3/c1-2-14-28-15-13-26(21-9-6-10-24(29)16-21)17-23(12-11-22(26)18-28)27-25(30)31-19-20-7-4-3-5-8-20/h2-10,16,22-23,29H,1,11-15,17-19H2,(H,27,30)/t22-,23+,26+/m1/s1
InChIKeyPXQYIQBLQMXYTM-UMFSSWHCSA-N
MW420.55 g/mol
LogP4.62
Rot. Bonds6

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

benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate (PubChem CID 56998996) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-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-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
PubChem CID56998996
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namebenzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)OCc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C26H32N2O3/c1-2-14-28-15-13-26(21-9-6-10-24(29)16-21)17-23(12-11-22(26)18-28)27-25(30)31-19-20-7-4-3-5-8-20/h2-10,16,22-23,29H,1,11-15,17-19H2,(H,27,30)/t22-,23+,26+/m1/s1
InChIKeyPXQYIQBLQMXYTM-UMFSSWHCSA-N
XLogP4.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-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-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 57160452
(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
(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
[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-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57032648
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
N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 70336222
[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,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)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate
CID 70340100
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-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-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate (CID 56998996) is benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)OCc3ccccc3)CC[C@@H]2C1.
What is the InChIKey of benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate?
The InChIKey is PXQYIQBLQMXYTM-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-2-14-28-15-13-26(21-9-6-10-24(29)16-21)17-23(12-11-22(26)18-28)27-25(30)31-19-20-7-4-3-5-8-20/h2-10,16,22-23,29H,1,11-15,17-19H2,(H,27,30)/t22-,23+,26+/m1/s1.
What are the key properties of benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate?
benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate is sourced from PubChem (CID 56998996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).