N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C37H38N4OS — CID 170362793

About N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 170362793) has the molecular formula C37H38N4OS and a molecular weight of 586.81 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 170362793
• Molecular Formula: C37H38N4OS
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.28
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: C=C(CC(C)(C)C)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(C)c1C
• InChI: InChI=1S/C37H38N4OS/c1-23-11-9-13-27(25(23)3)28-17-18-33(39-34(28)24(2)21-37(4,5)6)41-20-19-26-12-10-14-29(30(26)22-41)35(42)40-36-38-31-15-7-8-16-32(31)43-36/h7-18H,2,19-22H2,1,3-6H3,(H,38,40,42)
• InChIKey: OFMWLHVFWZOGGA-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 170362793) is N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is C=C(CC(C)(C)C)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(C)c1C.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is OFMWLHVFWZOGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4OS/c1-23-11-9-13-27(25(23)3)28-17-18-33(39-34(28)24(2)21-37(4,5)6)41-20-19-26-12-10-14-29(30(26)22-41)35(42)40-36-38-31-15-7-8-16-32(31)43-36/h7-18H,2,19-22H2,1,3-6H3,(H,38,40,42).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 586.81 g/mol, XLogP of 9.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[6-(4,4-dimethylpent-1-en-2-yl)-5-(2,3-dimethylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 170362793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).