N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide

C26H30N2O3S — CID 42826158

About N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide

N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 42826158) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 42826158
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide
• SMILES: COc1cc2c(cc1OC)C(C(C)NC(=O)c1cccs1)N(Cc1cccc(C)c1)CC2
• InChI: InChI=1S/C26H30N2O3S/c1-17-7-5-8-19(13-17)16-28-11-10-20-14-22(30-3)23(31-4)15-21(20)25(28)18(2)27-26(29)24-9-6-12-32-24/h5-9,12-15,18,25H,10-11,16H2,1-4H3,(H,27,29)
• InChIKey: FMWVLIUGSWPOBL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide (CID 42826158) is N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide is COc1cc2c(cc1OC)C(C(C)NC(=O)c1cccs1)N(Cc1cccc(C)c1)CC2.

What is the InChIKey of N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is FMWVLIUGSWPOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-17-7-5-8-19(13-17)16-28-11-10-20-14-22(30-3)23(31-4)15-21(20)25(28)18(2)27-26(29)24-9-6-12-32-24/h5-9,12-15,18,25H,10-11,16H2,1-4H3,(H,27,29).

What are the key properties of N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide?

N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42826158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).