1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one

C31H45N3O4S — CID 46088262

About 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one

1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one (PubChem CID 46088262) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
• PubChem CID: 46088262
• Molecular Formula: C31H45N3O4S
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.31
• IUPAC Name: 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
• SMILES: CCCCCCCCCCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2OC)CC1
• InChI: InChI=1S/C31H45N3O4S/c1-3-4-5-6-7-8-9-10-15-31(35)33-22-20-32(21-23-33)29-24-28(16-17-30(29)38-2)39(36,37)34-19-18-26-13-11-12-14-27(26)25-34/h11-14,16-17,24H,3-10,15,18-23,25H2,1-2H3
• InChIKey: ANLJYFKGWBEUBK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one?

The IUPAC name of 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one (CID 46088262) is 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one.

What is the SMILES notation for 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one?

The canonical SMILES for 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one is CCCCCCCCCCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2OC)CC1.

What is the InChIKey of 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one?

The InChIKey is ANLJYFKGWBEUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-3-4-5-6-7-8-9-10-15-31(35)33-22-20-32(21-23-33)29-24-28(16-17-30(29)38-2)39(36,37)34-19-18-26-13-11-12-14-27(26)25-34/h11-14,16-17,24H,3-10,15,18-23,25H2,1-2H3.

What are the key properties of 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one?

1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one has a molecular weight of 555.79 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one is sourced from PubChem (CID 46088262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).