[3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate

C30H32Cl2N4O4 — CID 66826656

About [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate

[3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate (PubChem CID 66826656) has the molecular formula C30H32Cl2N4O4 and a molecular weight of 583.52 g/mol. Its IUPAC name is [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
• PubChem CID: 66826656
• Molecular Formula: C30H32Cl2N4O4
• Molecular Weight: 583.52 g/mol
• Exact Mass: 582.18
• IUPAC Name: [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
• SMILES: Cc1cc(N2CCC(N(C(=O)N(C)C3CCc4ccc(OC(=O)O)cc43)c3ccc(Cl)cc3Cl)CC2)cc(C)n1
• InChI: InChI=1S/C30H32Cl2N4O4/c1-18-14-23(15-19(2)33-18)35-12-10-22(11-13-35)36(28-9-6-21(31)16-26(28)32)29(37)34(3)27-8-5-20-4-7-24(17-25(20)27)40-30(38)39/h4,6-7,9,14-17,22,27H,5,8,10-13H2,1-3H3,(H,38,39)
• InChIKey: PVFLWGQHMVTYDP-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

The IUPAC name of [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate (CID 66826656) is [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate.

What is the SMILES notation for [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

The canonical SMILES for [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate is Cc1cc(N2CCC(N(C(=O)N(C)C3CCc4ccc(OC(=O)O)cc43)c3ccc(Cl)cc3Cl)CC2)cc(C)n1.

What is the InChIKey of [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

The InChIKey is PVFLWGQHMVTYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O4/c1-18-14-23(15-19(2)33-18)35-12-10-22(11-13-35)36(28-9-6-21(31)16-26(28)32)29(37)34(3)27-8-5-20-4-7-24(17-25(20)27)40-30(38)39/h4,6-7,9,14-17,22,27H,5,8,10-13H2,1-3H3,(H,38,39).

What are the key properties of [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

[3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate has a molecular weight of 583.52 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2,4-dichlorophenyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-methylamino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate is sourced from PubChem (CID 66826656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).