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

C26H32N6O3 — CID 45211508

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

N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 45211508) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 45211508
• Molecular Formula: C26H32N6O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.25
• IUPAC Name: N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2
• InChI: InChI=1S/C26H32N6O3/c1-18(2)14-21(28-26(33)20-4-3-8-27-16-20)25-30-29-24-7-9-31(10-11-32(24)25)17-19-5-6-22-23(15-19)35-13-12-34-22/h3-6,8,15-16,18,21H,7,9-14,17H2,1-2H3,(H,28,33)
• InChIKey: VHRVSTXSPZCAPE-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide (CID 45211508) is N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide is CC(C)CC(NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2.

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

The InChIKey is VHRVSTXSPZCAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-18(2)14-21(28-26(33)20-4-3-8-27-16-20)25-30-29-24-7-9-31(10-11-32(24)25)17-19-5-6-22-23(15-19)35-13-12-34-22/h3-6,8,15-16,18,21H,7,9-14,17H2,1-2H3,(H,28,33).

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

N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 45211508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).