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

C34H38N2O2S — CID 11527084

IUPACN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@]12CC[C@@H](NC(=O)c3cc4ccccc4s3)C[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2
InChIInChI=1S/C34H38N2O2S/c1-33-17-16-28(35-32(38)31-21-26-12-5-6-15-30(26)39-31)23-34(33,27-13-7-14-29(37)22-27)18-20-36(24-33)19-8-11-25-9-3-2-4-10-25/h2-7,9-10,12-15,21-22,28,37H,8,11,16-20,23-24H2,1H3,(H,35,38)/t28-,33-,34-/m1/s1
InChIKeyMWJUMFLAZVGIOY-RCFSOVDESA-N
MW538.76 g/mol
LogP7.17
Rot. Bonds7

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

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11527084) has the molecular formula C34H38N2O2S and a molecular weight of 538.76 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]-1-benzothiophene-2-carboxamide.

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]-1-benzothiophene-2-carboxamide
PubChem CID11527084
Molecular FormulaC34H38N2O2S
Molecular Weight538.76 g/mol
Exact Mass538.27
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@]12CC[C@@H](NC(=O)c3cc4ccccc4s3)C[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2
InChIInChI=1S/C34H38N2O2S/c1-33-17-16-28(35-32(38)31-21-26-12-5-6-15-30(26)39-31)23-34(33,27-13-7-14-29(37)22-27)18-20-36(24-33)19-8-11-25-9-3-2-4-10-25/h2-7,9-10,12-15,21-22,28,37H,8,11,16-20,23-24H2,1H3,(H,35,38)/t28-,33-,34-/m1/s1
InChIKeyMWJUMFLAZVGIOY-RCFSOVDESA-N
XLogP7.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1-benzothiophene-2-carboxamide?
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]-1-benzothiophene-2-carboxamide (CID 11527084) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide.
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]-1-benzothiophene-2-carboxamide?
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]-1-benzothiophene-2-carboxamide is C[C@]12CC[C@@H](NC(=O)c3cc4ccccc4s3)C[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2.
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]-1-benzothiophene-2-carboxamide?
The InChIKey is MWJUMFLAZVGIOY-RCFSOVDESA-N. The full InChI is InChI=1S/C34H38N2O2S/c1-33-17-16-28(35-32(38)31-21-26-12-5-6-15-30(26)39-31)23-34(33,27-13-7-14-29(37)22-27)18-20-36(24-33)19-8-11-25-9-3-2-4-10-25/h2-7,9-10,12-15,21-22,28,37H,8,11,16-20,23-24H2,1H3,(H,35,38)/t28-,33-,34-/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]-1-benzothiophene-2-carboxamide?
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11527084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).