N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride

C25H32Cl2N6O2 — CID 146060404

About N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride

N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride (PubChem CID 146060404) has the molecular formula C25H32Cl2N6O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride
• PubChem CID: 146060404
• Molecular Formula: C25H32Cl2N6O2
• Molecular Weight: 519.48 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride
• SMILES: CCn1c2c(c(=O)n3ncc(C(=O)NCC4CCN(Cc5cccc(Cl)c5)CC4)c13)CNCC2.Cl
• InChI: InChI=1S/C25H31ClN6O2.ClH/c1-2-31-22-6-9-27-14-20(22)25(34)32-24(31)21(15-29-32)23(33)28-13-17-7-10-30(11-8-17)16-18-4-3-5-19(26)12-18;/h3-5,12,15,17,27H,2,6-11,13-14,16H2,1H3,(H,28,33);1H
• InChIKey: FHLVWNZYLWRGLL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 83.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?

The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride (CID 146060404) is N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride.

What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?

The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride is CCn1c2c(c(=O)n3ncc(C(=O)NCC4CCN(Cc5cccc(Cl)c5)CC4)c13)CNCC2.Cl.

What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?

The InChIKey is FHLVWNZYLWRGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2.ClH/c1-2-31-22-6-9-27-14-20(22)25(34)32-24(31)21(15-29-32)23(33)28-13-17-7-10-30(11-8-17)16-18-4-3-5-19(26)12-18;/h3-5,12,15,17,27H,2,6-11,13-14,16H2,1H3,(H,28,33);1H.

What are the key properties of N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?

N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride has a molecular weight of 519.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride is sourced from PubChem (CID 146060404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).