N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide

C27H36N2O2 — CID 71217861

IUPACN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@]2(C)CN(CCCc3ccccc3)CC[C@]2(c2cccc(O)c2)C1
InChIInChI=1S/C27H36N2O2/c1-21(30)28-24-13-14-26(2)20-29(16-7-10-22-8-4-3-5-9-22)17-15-27(26,19-24)23-11-6-12-25(31)18-23/h3-6,8-9,11-12,18,24,31H,7,10,13-17,19-20H2,1-2H3,(H,28,30)/t24-,26-,27-/m1/s1
InChIKeyPZPQEYFVMLRDHM-ZRJLEYOISA-N
MW420.60 g/mol
LogP4.66
Rot. Bonds6

About N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide (PubChem CID 71217861) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide
PubChem CID71217861
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@]2(C)CN(CCCc3ccccc3)CC[C@]2(c2cccc(O)c2)C1
InChIInChI=1S/C27H36N2O2/c1-21(30)28-24-13-14-26(2)20-29(16-7-10-22-8-4-3-5-9-22)17-15-27(26,19-24)23-11-6-12-25(31)18-23/h3-6,8-9,11-12,18,24,31H,7,10,13-17,19-20H2,1-2H3,(H,28,30)/t24-,26-,27-/m1/s1
InChIKeyPZPQEYFVMLRDHM-ZRJLEYOISA-N
XLogP4.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide 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

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 11541920
3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
CID 11674973
N-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide
CID 73005499
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211772
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211816
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 57124200
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
[(6R)-6-benzamido-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337192
[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071812
N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70338252
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 18662086

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide (CID 71217861) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide is CC(=O)N[C@@H]1CC[C@]2(C)CN(CCCc3ccccc3)CC[C@]2(c2cccc(O)c2)C1.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide?
The InChIKey is PZPQEYFVMLRDHM-ZRJLEYOISA-N. The full InChI is InChI=1S/C27H36N2O2/c1-21(30)28-24-13-14-26(2)20-29(16-7-10-22-8-4-3-5-9-22)17-15-27(26,19-24)23-11-6-12-25(31)18-23/h3-6,8-9,11-12,18,24,31H,7,10,13-17,19-20H2,1-2H3,(H,28,30)/t24-,26-,27-/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide?
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide has a molecular weight of 420.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide is sourced from PubChem (CID 71217861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).