4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid

C38H42Cl2N8O6 — CID 70205360

About 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid

4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid (PubChem CID 70205360) has the molecular formula C38H42Cl2N8O6 and a molecular weight of 777.71 g/mol. Its IUPAC name is 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid
• PubChem CID: 70205360
• Molecular Formula: C38H42Cl2N8O6
• Molecular Weight: 777.71 g/mol
• Exact Mass: 776.26
• IUPAC Name: 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid
• SMILES: COc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCOC(C(=O)O)C3)(c3cccnc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C38H42Cl2N8O6/c1-53-32-7-4-25(31-22-42-45-44-31)19-28(32)34(49)48-16-9-37(24-48,26-5-6-29(39)30(40)20-26)8-13-46-14-10-38(11-15-46,27-3-2-12-41-21-27)43-36(52)47-17-18-54-33(23-47)35(50)51/h2-7,12,19-22,31,33H,8-11,13-18,23-24H2,1H3,(H,43,52)(H,50,51)
• InChIKey: LBKUXTAWHGOJLV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 161.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid?

The IUPAC name of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid (CID 70205360) is 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid.

What is the SMILES notation for 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid?

The canonical SMILES for 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid is COc1ccc(C2C=NN=N2)cc1C(=O)N1CCC(CCN2CCC(NC(=O)N3CCOC(C(=O)O)C3)(c3cccnc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid?

The InChIKey is LBKUXTAWHGOJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N8O6/c1-53-32-7-4-25(31-22-42-45-44-31)19-28(32)34(49)48-16-9-37(24-48,26-5-6-29(39)30(40)20-26)8-13-46-14-10-38(11-15-46,27-3-2-12-41-21-27)43-36(52)47-17-18-54-33(23-47)35(50)51/h2-7,12,19-22,31,33H,8-11,13-18,23-24H2,1H3,(H,43,52)(H,50,51).

What are the key properties of 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid?

4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid has a molecular weight of 777.71 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 70205360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).