(2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol

C18H33N5O — CID 100842266

About (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol

(2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 100842266) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
• PubChem CID: 100842266
• Molecular Formula: C18H33N5O
• Molecular Weight: 335.50 g/mol
• Exact Mass: 335.27
• IUPAC Name: (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
• SMILES: Cc1nc(C)n(C[C@@H]2CCCN2C[C@@H](O)CN2CCC(C)CC2)n1
• InChI: InChI=1S/C18H33N5O/c1-14-6-9-21(10-7-14)12-18(24)13-22-8-4-5-17(22)11-23-16(3)19-15(2)20-23/h14,17-18,24H,4-13H2,1-3H3/t17-,18-/m0/s1
• InChIKey: SBEPHVHEECAHFG-ROUUACIJSA-N
• XLogP: 1.45
• TPSA: 57.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.50
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 100842266) is (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol is Cc1nc(C)n(C[C@@H]2CCCN2C[C@@H](O)CN2CCC(C)CC2)n1.

What is the InChIKey of (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?

The InChIKey is SBEPHVHEECAHFG-ROUUACIJSA-N. The full InChI is InChI=1S/C18H33N5O/c1-14-6-9-21(10-7-14)12-18(24)13-22-8-4-5-17(22)11-23-16(3)19-15(2)20-23/h14,17-18,24H,4-13H2,1-3H3/t17-,18-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?

(2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 335.50 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 100842266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).