[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone

C18H19N5O2 — CID 155505985

About [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone (PubChem CID 155505985) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
• PubChem CID: 155505985
• Molecular Formula: C18H19N5O2
• Molecular Weight: 337.38 g/mol
• Exact Mass: 337.15
• IUPAC Name: [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
• SMILES: Cc1n[nH]nc1C(=O)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
• InChI: InChI=1S/C18H19N5O2/c1-11-17(21-22-20-11)18(25)23-9-13(16(24)10-23)8-12-6-7-19-15-5-3-2-4-14(12)15/h2-7,13,16,24H,8-10H2,1H3,(H,20,21,22)/t13-,16-/m1/s1
• InChIKey: VFUPHYYJADJFCM-CZUORRHYSA-N
• XLogP: 1.34
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.38
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone (CID 155505985) is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone.

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

The canonical SMILES for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone is Cc1n[nH]nc1C(=O)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1.

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

The InChIKey is VFUPHYYJADJFCM-CZUORRHYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11-17(21-22-20-11)18(25)23-9-13(16(24)10-23)8-12-6-7-19-15-5-3-2-4-14(12)15/h2-7,13,16,24H,8-10H2,1H3,(H,20,21,22)/t13-,16-/m1/s1.

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

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone has a molecular weight of 337.38 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone is sourced from PubChem (CID 155505985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).