3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile

C27H32N6O2S — CID 118138114

About 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile

3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 118138114) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
• PubChem CID: 118138114
• Molecular Formula: C27H32N6O2S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.23
• IUPAC Name: 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
• SMILES: Cn1cncc1CN1CC(NCC2CCN(S(=O)(=O)c3ccccc3)CC2)Cc2cc(C#N)ccc21
• InChI: InChI=1S/C27H32N6O2S/c1-31-20-29-17-25(31)19-32-18-24(14-23-13-22(15-28)7-8-27(23)32)30-16-21-9-11-33(12-10-21)36(34,35)26-5-3-2-4-6-26/h2-8,13,17,20-21,24,30H,9-12,14,16,18-19H2,1H3
• InChIKey: LRQJRMWSKONMBT-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The IUPAC name of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 118138114) is 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The canonical SMILES for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile is Cn1cncc1CN1CC(NCC2CCN(S(=O)(=O)c3ccccc3)CC2)Cc2cc(C#N)ccc21.

What is the InChIKey of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The InChIKey is LRQJRMWSKONMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-31-20-29-17-25(31)19-32-18-24(14-23-13-22(15-28)7-8-27(23)32)30-16-21-9-11-33(12-10-21)36(34,35)26-5-3-2-4-6-26/h2-8,13,17,20-21,24,30H,9-12,14,16,18-19H2,1H3.

What are the key properties of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 504.66 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 118138114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).