2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H32N4O4S — CID 42942984

About 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42942984) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 42942984
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
• InChI: InChI=1S/C26H32N4O4S/c1-27-26(32)24-16-21-5-2-3-6-22(21)17-29(24)18-25(31)28-11-13-30(14-12-28)35(33,34)23-10-9-19-7-4-8-20(19)15-23/h2-3,5-6,9-10,15,24H,4,7-8,11-14,16-18H2,1H3,(H,27,32)
• InChIKey: CTPFGJHQBJGLEP-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42942984) is 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.

What is the InChIKey of 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CTPFGJHQBJGLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-27-26(32)24-16-21-5-2-3-6-22(21)17-29(24)18-25(31)28-11-13-30(14-12-28)35(33,34)23-10-9-19-7-4-8-20(19)15-23/h2-3,5-6,9-10,15,24H,4,7-8,11-14,16-18H2,1H3,(H,27,32).

What are the key properties of 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42942984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).