N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide

C24H34N6O2 — CID 126463197

About N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide

N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide (PubChem CID 126463197) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
• PubChem CID: 126463197
• Molecular Formula: C24H34N6O2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.27
• IUPAC Name: N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
• SMILES: CN1CCCC(C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)CCO4)CC3)C1
• InChI: InChI=1S/C24H34N6O2/c1-28-10-2-3-20(17-28)24(31)25-9-6-22-26-27-23-7-11-29(12-13-30(22)23)16-18-4-5-21-19(15-18)8-14-32-21/h4-5,15,20H,2-3,6-14,16-17H2,1H3,(H,25,31)
• InChIKey: YFZPOTNPAWXPGW-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide?

The IUPAC name of N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide (CID 126463197) is N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide.

What is the SMILES notation for N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide?

The canonical SMILES for N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide is CN1CCCC(C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)CCO4)CC3)C1.

What is the InChIKey of N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide?

The InChIKey is YFZPOTNPAWXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-28-10-2-3-20(17-28)24(31)25-9-6-22-26-27-23-7-11-29(12-13-30(22)23)16-18-4-5-21-19(15-18)8-14-32-21/h4-5,15,20H,2-3,6-14,16-17H2,1H3,(H,25,31).

What are the key properties of N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide?

N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 126463197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).