N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide

C26H32N2O2 — CID 70336222

IUPACN-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
SMILESO=C(N[C@@H]1CCC2CN(CC3CC3)CCC2(c2cccc(O)c2)C1)c1ccccc1
InChIInChI=1S/C26H32N2O2/c29-24-8-4-7-21(15-24)26-13-14-28(17-19-9-10-19)18-22(26)11-12-23(16-26)27-25(30)20-5-2-1-3-6-20/h1-8,15,19,22-23,29H,9-14,16-18H2,(H,27,30)/t22?,23-,26?/m1/s1
InChIKeySZZIYYUEISFGKZ-VVCJCJSVSA-N
MW404.55 g/mol
LogP4.34
Rot. Bonds5

About N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide

N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide (PubChem CID 70336222) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
PubChem CID70336222
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC NameN-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
SMILESO=C(N[C@@H]1CCC2CN(CC3CC3)CCC2(c2cccc(O)c2)C1)c1ccccc1
InChIInChI=1S/C26H32N2O2/c29-24-8-4-7-21(15-24)26-13-14-28(17-19-9-10-19)18-22(26)11-12-23(16-26)27-25(30)20-5-2-1-3-6-20/h1-8,15,19,22-23,29H,9-14,16-18H2,(H,27,30)/t22?,23-,26?/m1/s1
InChIKeySZZIYYUEISFGKZ-VVCJCJSVSA-N
XLogP4.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 70338010
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 57319981
[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441375
(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
CID 22818575
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
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-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate
CID 70340100
N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 67728923
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
N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57228064
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
The IUPAC name of N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide (CID 70336222) is N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
The canonical SMILES for N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide is O=C(N[C@@H]1CCC2CN(CC3CC3)CCC2(c2cccc(O)c2)C1)c1ccccc1.
What is the InChIKey of N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
The InChIKey is SZZIYYUEISFGKZ-VVCJCJSVSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-24-8-4-7-21(15-24)26-13-14-28(17-19-9-10-19)18-22(26)11-12-23(16-26)27-25(30)20-5-2-1-3-6-20/h1-8,15,19,22-23,29H,9-14,16-18H2,(H,27,30)/t22?,23-,26?/m1/s1.
What are the key properties of N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide has a molecular weight of 404.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 70336222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).