1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid

C55H72Cl2N8O11 — CID 161182949

About 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid

1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid (PubChem CID 161182949) has the molecular formula C55H72Cl2N8O11 and a molecular weight of 1092.13 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid
• PubChem CID: 161182949
• Molecular Formula: C55H72Cl2N8O11
• Molecular Weight: 1092.13 g/mol
• Exact Mass: 1090.47
• IUPAC Name: 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid
• SMILES: COc1cc(NC(=O)N[C@@H]2CN(C(=O)CC(=O)O)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.COc1cc(NC(=O)N[C@@H]2CNC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C29H37ClN4O7.C26H35ClN4O4/c1-39-24-13-21(14-25(40-2)28(24)41-3)31-29(38)32-22-16-34(26(35)15-27(36)37)17-23(22)33-10-8-19(9-11-33)12-18-4-6-20(30)7-5-18;1-33-23-13-20(14-24(34-2)25(23)35-3)29-26(32)30-21-15-28-16-22(21)31-10-8-18(9-11-31)12-17-4-6-19(27)7-5-17/h4-7,13-14,19,22-23H,8-12,15-17H2,1-3H3,(H,36,37)(H2,31,32,38);4-7,13-14,18,21-22,28H,8-12,15-16H2,1-3H3,(H2,29,30,32)/t22-,23-;21-,22-/m11/s1
• InChIKey: USSDRLPCECNVRB-QXWJTOKSSA-N
• XLogP: 7.28
• TPSA: 213.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.13
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid?

The IUPAC name of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid (CID 161182949) is 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid.

What is the SMILES notation for 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid?

The canonical SMILES for 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid is COc1cc(NC(=O)N[C@@H]2CN(C(=O)CC(=O)O)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.COc1cc(NC(=O)N[C@@H]2CNC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid?

The InChIKey is USSDRLPCECNVRB-QXWJTOKSSA-N. The full InChI is InChI=1S/C29H37ClN4O7.C26H35ClN4O4/c1-39-24-13-21(14-25(40-2)28(24)41-3)31-29(38)32-22-16-34(26(35)15-27(36)37)17-23(22)33-10-8-19(9-11-33)12-18-4-6-20(30)7-5-18;1-33-23-13-20(14-24(34-2)25(23)35-3)29-26(32)30-21-15-28-16-22(21)31-10-8-18(9-11-31)12-17-4-6-19(27)7-5-17/h4-7,13-14,19,22-23H,8-12,15-17H2,1-3H3,(H,36,37)(H2,31,32,38);4-7,13-14,18,21-22,28H,8-12,15-16H2,1-3H3,(H2,29,30,32)/t22-,23-;21-,22-/m11/s1.

What are the key properties of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid?

1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid has a molecular weight of 1092.13 g/mol, XLogP of 7.28, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 161182949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).