4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide

C29H32N4O4S — CID 54754539

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 54754539) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide
• PubChem CID: 54754539
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide
• SMILES: Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)oc2c1
• InChI: InChI=1S/C29H32N4O4S/c1-21-9-14-26-27(19-21)37-29(30-26)33(17-6-16-31(2)3)28(34)23-10-12-25(13-11-23)38(35,36)32-18-15-22-7-4-5-8-24(22)20-32/h4-5,7-14,19H,6,15-18,20H2,1-3H3
• InChIKey: WLHMTNVNIZIPNL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 86.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide (CID 54754539) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide is Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)oc2c1.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide?

The InChIKey is WLHMTNVNIZIPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-21-9-14-26-27(19-21)37-29(30-26)33(17-6-16-31(2)3)28(34)23-10-12-25(13-11-23)38(35,36)32-18-15-22-7-4-5-8-24(22)20-32/h4-5,7-14,19H,6,15-18,20H2,1-3H3.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 532.67 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 54754539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).