N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide

C26H34N2O3 — CID 70337930

IUPACN-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc(C23CCN(C)CC2(OC)CC[C@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C26H34N2O3/c1-27-16-15-25(21-11-8-12-23(17-21)30-3)18-22(13-14-26(25,19-27)31-4)28(2)24(29)20-9-6-5-7-10-20/h5-12,17,22H,13-16,18-19H2,1-4H3/t22-,25?,26?/m0/s1
InChIKeyVUGJWCJBIODOLK-OIEGUCRUSA-N
MW422.57 g/mol
LogP3.98
Rot. Bonds5

About N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide

N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide (PubChem CID 70337930) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide
PubChem CID70337930
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC NameN-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc(C23CCN(C)CC2(OC)CC[C@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C26H34N2O3/c1-27-16-15-25(21-11-8-12-23(17-21)30-3)18-22(13-14-26(25,19-27)31-4)28(2)24(29)20-9-6-5-7-10-20/h5-12,17,22H,13-16,18-19H2,1-4H3/t22-,25?,26?/m0/s1
InChIKeyVUGJWCJBIODOLK-OIEGUCRUSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide?
The IUPAC name of N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide (CID 70337930) is N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide is COc1cccc(C23CCN(C)CC2(OC)CC[C@H](N(C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide?
The InChIKey is VUGJWCJBIODOLK-OIEGUCRUSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-27-16-15-25(21-11-8-12-23(17-21)30-3)18-22(13-14-26(25,19-27)31-4)28(2)24(29)20-9-6-5-7-10-20/h5-12,17,22H,13-16,18-19H2,1-4H3/t22-,25?,26?/m0/s1.
What are the key properties of N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide?
N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide has a molecular weight of 422.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 70337930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).