3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid

C56H54N8O5S2 — CID 157450596

About 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid

3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid (PubChem CID 157450596) has the molecular formula C56H54N8O5S2 and a molecular weight of 983.23 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid
• PubChem CID: 157450596
• Molecular Formula: C56H54N8O5S2
• Molecular Weight: 983.23 g/mol
• Exact Mass: 982.37
• IUPAC Name: 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid
• SMILES: CN1CCc2ccc(NC(=O)c3cccc(CN)c3)cc2C1.CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cccnc5)s4)c3)cc2C1.O=C(O)c1ccc(-c2cccnc2)s1
• InChI: InChI=1S/C28H26N4O2S.C18H21N3O.C10H7NO2S/c1-32-13-11-20-7-8-24(15-23(20)18-32)31-27(33)21-5-2-4-19(14-21)16-30-28(34)26-10-9-25(35-26)22-6-3-12-29-17-22;1-21-8-7-14-5-6-17(10-16(14)12-21)20-18(22)15-4-2-3-13(9-15)11-19;12-10(13)9-4-3-8(14-9)7-2-1-5-11-6-7/h2-10,12,14-15,17H,11,13,16,18H2,1H3,(H,30,34)(H,31,33);2-6,9-10H,7-8,11-12,19H2,1H3,(H,20,22);1-6H,(H,12,13)
• InChIKey: BSTGPXMYQCVHGJ-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 182.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid?

The IUPAC name of 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid (CID 157450596) is 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid?

The canonical SMILES for 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid is CN1CCc2ccc(NC(=O)c3cccc(CN)c3)cc2C1.CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cccnc5)s4)c3)cc2C1.O=C(O)c1ccc(-c2cccnc2)s1.

What is the InChIKey of 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid?

The InChIKey is BSTGPXMYQCVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S.C18H21N3O.C10H7NO2S/c1-32-13-11-20-7-8-24(15-23(20)18-32)31-27(33)21-5-2-4-19(14-21)16-30-28(34)26-10-9-25(35-26)22-6-3-12-29-17-22;1-21-8-7-14-5-6-17(10-16(14)12-21)20-18(22)15-4-2-3-13(9-15)11-19;12-10(13)9-4-3-8(14-9)7-2-1-5-11-6-7/h2-10,12,14-15,17H,11,13,16,18H2,1H3,(H,30,34)(H,31,33);2-6,9-10H,7-8,11-12,19H2,1H3,(H,20,22);1-6H,(H,12,13).

What are the key properties of 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid?

3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid has a molecular weight of 983.23 g/mol, XLogP of 9.87, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide;5-pyridin-3-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 157450596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).