[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

C20H30N6O — CID 95863171

About [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (PubChem CID 95863171) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
• PubChem CID: 95863171
• Molecular Formula: C20H30N6O
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.25
• IUPAC Name: [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
• SMILES: Cc1[nH]ccc1C(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1
• InChI: InChI=1S/C20H30N6O/c1-15-17(8-9-21-15)20(27)26-12-6-7-16(13-26)19-23-22-18(24(19)2)14-25-10-4-3-5-11-25/h8-9,16,21H,3-7,10-14H2,1-2H3/t16-/m0/s1
• InChIKey: DWDSFBPVBJTOIB-INIZCTEOSA-N
• XLogP: 2.46
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?

The IUPAC name of [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (CID 95863171) is [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.

What is the SMILES notation for [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?

The canonical SMILES for [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is Cc1[nH]ccc1C(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1.

What is the InChIKey of [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?

The InChIKey is DWDSFBPVBJTOIB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N6O/c1-15-17(8-9-21-15)20(27)26-12-6-7-16(13-26)19-23-22-18(24(19)2)14-25-10-4-3-5-11-25/h8-9,16,21H,3-7,10-14H2,1-2H3/t16-/m0/s1.

What are the key properties of [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?

[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone has a molecular weight of 370.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 95863171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).