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

C30H37ClN6O3 — CID 45211319

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

methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 45211319) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate
• PubChem CID: 45211319
• Molecular Formula: C30H37ClN6O3
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.26
• IUPAC Name: methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate
• SMILES: COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(C3CCN(CCc4ccccc4)CC3)C2)nn1
• InChI: InChI=1S/C30H37ClN6O3/c1-40-30(39)27-21-37(34-33-27)26-19-28(29(38)32-14-10-23-8-5-9-24(31)18-23)36(20-26)25-12-16-35(17-13-25)15-11-22-6-3-2-4-7-22/h2-9,18,21,25-26,28H,10-17,19-20H2,1H3,(H,32,38)/t26-,28+/m1/s1
• InChIKey: QOMZTKLBDDOIIZ-IAPPQJPRSA-N
• XLogP: 3.40
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 45211319) is methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate.

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

The canonical SMILES for methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(C3CCN(CCc4ccccc4)CC3)C2)nn1.

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

The InChIKey is QOMZTKLBDDOIIZ-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-40-30(39)27-21-37(34-33-27)26-19-28(29(38)32-14-10-23-8-5-9-24(31)18-23)36(20-26)25-12-16-35(17-13-25)15-11-22-6-3-2-4-7-22/h2-9,18,21,25-26,28H,10-17,19-20H2,1H3,(H,32,38)/t26-,28+/m1/s1.

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

methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 565.12 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 45211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).