2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C₁₈H₂₆N₆O₂ — CID 91760991

About 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 91760991) has the molecular formula C₁₈H₂₆N₆O₂ and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

• Compound Name: 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
• PubChem CID: 91760991
• Molecular Formula: C₁₈H₂₆N₆O₂
• Molecular Weight: 358.45 g/mol
• Exact Mass: 358.21
• IUPAC Name: 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
• SMILES: COCCn1c(Cn2nc3c(cc2=O)CCCC3)nnc1C1CC(N)C1
• InChI: InChI=1S/C18H26N6O2/c1-26-7-6-23-16(20-21-18(23)13-8-14(19)9-13)11-24-17(25)10-12-4-2-3-5-15(12)22-24/h10,13-14H,2-9,11,19H2,1H3
• InChIKey: OPHQHVHTPOVBBK-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 100.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.45
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?

The IUPAC name of 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 91760991) is 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

What is the SMILES notation for 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?

The canonical SMILES for 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is COCCn1c(Cn2nc3c(cc2=O)CCCC3)nnc1C1CC(N)C1.

What is the InChIKey of 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?

The InChIKey is OPHQHVHTPOVBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-26-7-6-23-16(20-21-18(23)13-8-14(19)9-13)11-24-17(25)10-12-4-2-3-5-15(12)22-24/h10,13-14H,2-9,11,19H2,1H3.

What are the key properties of 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?

2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 358.45 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 91760991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91760991 — identifiers, structure, computed properties (public domain)

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