2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide

C32H35N5O2S — CID 45489159

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 45489159) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 45489159
• Molecular Formula: C32H35N5O2S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• SMILES: COc1ccc(-c2ccc(C(=O)N(C)Cc3cscn3)c(N3CCC(N4CCc5ccccc5C4)CC3)n2)cc1
• InChI: InChI=1S/C32H35N5O2S/c1-35(20-26-21-40-22-33-26)32(38)29-11-12-30(24-7-9-28(39-2)10-8-24)34-31(29)36-17-14-27(15-18-36)37-16-13-23-5-3-4-6-25(23)19-37/h3-12,21-22,27H,13-20H2,1-2H3
• InChIKey: WRERHOVISNDAOC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide (CID 45489159) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide is COc1ccc(-c2ccc(C(=O)N(C)Cc3cscn3)c(N3CCC(N4CCc5ccccc5C4)CC3)n2)cc1.

What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide?

The InChIKey is WRERHOVISNDAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-35(20-26-21-40-22-33-26)32(38)29-11-12-30(24-7-9-28(39-2)10-8-24)34-31(29)36-17-14-27(15-18-36)37-16-13-23-5-3-4-6-25(23)19-37/h3-12,21-22,27H,13-20H2,1-2H3.

What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide?

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-6-(4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45489159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).