N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide

C24H28N6O2 — CID 25296487

About N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide

N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 25296487) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 25296487
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
• SMILES: COc1ccccc1/C=C/CN1CCc2nnc([C@@H](C)NC(=O)c3cccnc3)n2CC1
• InChI: InChI=1S/C24H28N6O2/c1-18(26-24(31)20-8-5-12-25-17-20)23-28-27-22-11-14-29(15-16-30(22)23)13-6-9-19-7-3-4-10-21(19)32-2/h3-10,12,17-18H,11,13-16H2,1-2H3,(H,26,31)/b9-6+/t18-/m1/s1
• InChIKey: ZFNLVUWQZQERTH-AHKGRUIUSA-N
• XLogP: 2.74
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (CID 25296487) is N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide is COc1ccccc1/C=C/CN1CCc2nnc([C@@H](C)NC(=O)c3cccnc3)n2CC1.

What is the InChIKey of N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?

The InChIKey is ZFNLVUWQZQERTH-AHKGRUIUSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-18(26-24(31)20-8-5-12-25-17-20)23-28-27-22-11-14-29(15-16-30(22)23)13-6-9-19-7-3-4-10-21(19)32-2/h3-10,12,17-18H,11,13-16H2,1-2H3,(H,26,31)/b9-6+/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?

N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 25296487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).