7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C27H29ClN6O — CID 70296213

About 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 70296213) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 70296213
• Molecular Formula: C27H29ClN6O
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.21
• IUPAC Name: 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(Cc4cc5ccccc5[nH]4)nnc3C2=O)CC1
• InChI: InChI=1S/C27H29ClN6O/c28-20-6-3-5-19(15-20)27(17-29)10-8-22(9-11-27)33-12-13-34-24(31-32-25(34)26(33)35)16-21-14-18-4-1-2-7-23(18)30-21/h1-7,14-15,22,30H,8-13,16-17,29H2
• InChIKey: IMMQQXRHBWSDAJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 70296213) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

What is the SMILES notation for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The canonical SMILES for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(Cc4cc5ccccc5[nH]4)nnc3C2=O)CC1.

What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The InChIKey is IMMQQXRHBWSDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O/c28-20-6-3-5-19(15-20)27(17-29)10-8-22(9-11-27)33-12-13-34-24(31-32-25(34)26(33)35)16-21-14-18-4-1-2-7-23(18)30-21/h1-7,14-15,22,30H,8-13,16-17,29H2.

What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 489.02 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 70296213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).