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

C27H36N6O — CID 45199624

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

N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide (PubChem CID 45199624) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
• PubChem CID: 45199624
• Molecular Formula: C27H36N6O
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.30
• IUPAC Name: N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
• SMILES: CC(C)Cc1ccc(CN2CCc3nnc(C(NC(=O)c4ccccn4)C(C)C)n3CC2)cc1
• InChI: InChI=1S/C27H36N6O/c1-19(2)17-21-8-10-22(11-9-21)18-32-14-12-24-30-31-26(33(24)16-15-32)25(20(3)4)29-27(34)23-7-5-6-13-28-23/h5-11,13,19-20,25H,12,14-18H2,1-4H3,(H,29,34)
• InChIKey: ATYIVIIOJOCBFP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide (CID 45199624) is N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide is CC(C)Cc1ccc(CN2CCc3nnc(C(NC(=O)c4ccccn4)C(C)C)n3CC2)cc1.

What is the InChIKey of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

The InChIKey is ATYIVIIOJOCBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-19(2)17-21-8-10-22(11-9-21)18-32-14-12-24-30-31-26(33(24)16-15-32)25(20(3)4)29-27(34)23-7-5-6-13-28-23/h5-11,13,19-20,25H,12,14-18H2,1-4H3,(H,29,34).

What are the key properties of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide has a molecular weight of 460.63 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 45199624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).