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

C35H40N2O2S — CID 73005499

IUPACN-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C23CCN(CCCc4ccccc4)CC2(C)CCC(NC(=O)c2cc4ccccc4s2)C3)c1
InChIInChI=1S/C35H40N2O2S/c1-34-18-17-29(36-33(38)32-22-27-13-6-7-16-31(27)40-32)24-35(34,28-14-8-15-30(23-28)39-2)19-21-37(25-34)20-9-12-26-10-4-3-5-11-26/h3-8,10-11,13-16,22-23,29H,9,12,17-21,24-25H2,1-2H3,(H,36,38)
InChIKeyPRZZCTHNMSYVML-UHFFFAOYSA-N
MW552.78 g/mol
LogP7.47
Rot. Bonds8

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

N-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide (PubChem CID 73005499) has the molecular formula C35H40N2O2S and a molecular weight of 552.78 g/mol. Its IUPAC name is N-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide
PubChem CID73005499
Molecular FormulaC35H40N2O2S
Molecular Weight552.78 g/mol
Exact Mass552.28
IUPAC NameN-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C23CCN(CCCc4ccccc4)CC2(C)CCC(NC(=O)c2cc4ccccc4s2)C3)c1
InChIInChI=1S/C35H40N2O2S/c1-34-18-17-29(36-33(38)32-22-27-13-6-7-16-31(27)40-32)24-35(34,28-14-8-15-30(23-28)39-2)19-21-37(25-34)20-9-12-26-10-4-3-5-11-26/h3-8,10-11,13-16,22-23,29H,9,12,17-21,24-25H2,1-2H3,(H,36,38)
InChIKeyPRZZCTHNMSYVML-UHFFFAOYSA-N
XLogP7.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[4a-(3-methoxyphenyl)-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-[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) is N-[4a-(3-methoxyphenyl)-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-[4a-(3-methoxyphenyl)-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-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide is COc1cccc(C23CCN(CCCc4ccccc4)CC2(C)CCC(NC(=O)c2cc4ccccc4s2)C3)c1.
What is the InChIKey of N-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is PRZZCTHNMSYVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2S/c1-34-18-17-29(36-33(38)32-22-27-13-6-7-16-31(27)40-32)24-35(34,28-14-8-15-30(23-28)39-2)19-21-37(25-34)20-9-12-26-10-4-3-5-11-26/h3-8,10-11,13-16,22-23,29H,9,12,17-21,24-25H2,1-2H3,(H,36,38).
What are the key properties of N-[4a-(3-methoxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-1-benzothiophene-2-carboxamide?
N-[4a-(3-methoxyphenyl)-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 552.78 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4a-(3-methoxyphenyl)-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 73005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).