[3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C23H27N5O2 — CID 175644504

About [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 175644504) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 175644504
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: COc1ccc(C(=O)N2Cc3nnc(-c4ccccc4)n3[C@@H](C)C2)cc1CCCN
• InChI: InChI=1S/C23H27N5O2/c1-16-14-27(15-21-25-26-22(28(16)21)17-7-4-3-5-8-17)23(29)19-10-11-20(30-2)18(13-19)9-6-12-24/h3-5,7-8,10-11,13,16H,6,9,12,14-15,24H2,1-2H3/t16-/m0/s1
• InChIKey: MFQFLOHQBPWSHZ-INIZCTEOSA-N
• XLogP: 3.06
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The IUPAC name of [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 175644504) is [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

What is the SMILES notation for [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The canonical SMILES for [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is COc1ccc(C(=O)N2Cc3nnc(-c4ccccc4)n3[C@@H](C)C2)cc1CCCN.

What is the InChIKey of [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The InChIKey is MFQFLOHQBPWSHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-14-27(15-21-25-26-22(28(16)21)17-7-4-3-5-8-17)23(29)19-10-11-20(30-2)18(13-19)9-6-12-24/h3-5,7-8,10-11,13,16H,6,9,12,14-15,24H2,1-2H3/t16-/m0/s1.

What are the key properties of [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

[3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 405.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 175644504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).