methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate

C25H35ClN6O3 — CID 31016075

About methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 31016075) has the molecular formula C25H35ClN6O3 and a molecular weight of 503.05 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate
• PubChem CID: 31016075
• Molecular Formula: C25H35ClN6O3
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.25
• IUPAC Name: methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate
• SMILES: CCCN1CCC(N2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)CC1
• InChI: InChI=1S/C25H35ClN6O3/c1-3-11-30-12-8-20(9-13-30)31-16-21(32-17-22(28-29-32)25(34)35-2)15-23(31)24(33)27-10-7-18-5-4-6-19(26)14-18/h4-6,14,17,20-21,23H,3,7-13,15-16H2,1-2H3,(H,27,33)/t21-,23-/m0/s1
• InChIKey: QCYDKUGUAFWLTG-GMAHTHKFSA-N
• XLogP: 2.57
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate?

The IUPAC name of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 31016075) is methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate?

The canonical SMILES for methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate is CCCN1CCC(N2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)CC1.

What is the InChIKey of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate?

The InChIKey is QCYDKUGUAFWLTG-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H35ClN6O3/c1-3-11-30-12-8-20(9-13-30)31-16-21(32-17-22(28-29-32)25(34)35-2)15-23(31)24(33)27-10-7-18-5-4-6-19(26)14-18/h4-6,14,17,20-21,23H,3,7-13,15-16H2,1-2H3,(H,27,33)/t21-,23-/m0/s1.

What are the key properties of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate?

methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 503.05 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 31016075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).