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

C26H34N6O3 — CID 45222076

About N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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-[[4-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 45222076) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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-[[4-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 45222076
• Molecular Formula: C26H34N6O3
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27
• IUPAC Name: N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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(Cc1ccc(OCCO)cc1)CC2
• InChI: InChI=1S/C26H34N6O3/c1-19(2)16-23(28-26(34)21-4-3-10-27-17-21)25-30-29-24-9-11-31(12-13-32(24)25)18-20-5-7-22(8-6-20)35-15-14-33/h3-8,10,17,19,23,33H,9,11-16,18H2,1-2H3,(H,28,34)
• InChIKey: SERYQPIQMDSYGR-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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-[[4-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide (CID 45222076) is N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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-[[4-(2-hydroxyethoxy)phenyl]methyl]-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-[[4-(2-hydroxyethoxy)phenyl]methyl]-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(Cc1ccc(OCCO)cc1)CC2.

What is the InChIKey of N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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 SERYQPIQMDSYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-19(2)16-23(28-26(34)21-4-3-10-27-17-21)25-30-29-24-9-11-31(12-13-32(24)25)18-20-5-7-22(8-6-20)35-15-14-33/h3-8,10,17,19,23,33H,9,11-16,18H2,1-2H3,(H,28,34).

What are the key properties of N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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-[[4-(2-hydroxyethoxy)phenyl]methyl]-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 478.60 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-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 45222076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).