N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide

C23H28N6O3 — CID 29255379

About N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-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-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 29255379) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-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-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 29255379
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
• SMILES: CCOc1cc(CN2CCc3nnc([C@@H](C)NC(=O)c4cccnc4)n3CC2)ccc1O
• InChI: InChI=1S/C23H28N6O3/c1-3-32-20-13-17(6-7-19(20)30)15-28-10-8-21-26-27-22(29(21)12-11-28)16(2)25-23(31)18-5-4-9-24-14-18/h4-7,9,13-14,16,30H,3,8,10-12,15H2,1-2H3,(H,25,31)/t16-/m1/s1
• InChIKey: VOGWMYRIUVWACZ-MRXNPFEDSA-N
• XLogP: 2.33
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-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-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (CID 29255379) is N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-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-[(3-ethoxy-4-hydroxyphenyl)methyl]-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-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide is CCOc1cc(CN2CCc3nnc([C@@H](C)NC(=O)c4cccnc4)n3CC2)ccc1O.

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

The InChIKey is VOGWMYRIUVWACZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-32-20-13-17(6-7-19(20)30)15-28-10-8-21-26-27-22(29(21)12-11-28)16(2)25-23(31)18-5-4-9-24-14-18/h4-7,9,13-14,16,30H,3,8,10-12,15H2,1-2H3,(H,25,31)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-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-[(3-ethoxy-4-hydroxyphenyl)methyl]-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 436.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-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 29255379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).