1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride

C54H75Cl4N9O9 — CID 162212854

About 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride

1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride (PubChem CID 162212854) has the molecular formula C54H75Cl4N9O9 and a molecular weight of 1136.06 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;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride
• PubChem CID: 162212854
• Molecular Formula: C54H75Cl4N9O9
• Molecular Weight: 1136.06 g/mol
• Exact Mass: 1133.44
• IUPAC Name: 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride
• SMILES: COc1cc(NC(=O)N[C@@H]2CN(CC(N)=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.Cl.Cl
• InChI: InChI=1S/C28H38ClN5O5.C26H35ClN4O4.2ClH/c1-37-24-13-21(14-25(38-2)27(24)39-3)31-28(36)32-22-15-33(17-26(30)35)16-23(22)34-10-8-19(9-11-34)12-18-4-6-20(29)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,(H2,30,35)(H2,31,32,36);4-7,13-14,18,21-22,28H,8-12,15-16H2,1-3H3,(H2,29,30,32);2*1H/t22-,23-;21-,22-;;/m11../s1
• InChIKey: PCAGPPMBMBAAQP-LHIHVCFSSA-N
• XLogP: 7.61
• TPSA: 202.48 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	1136.06
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride?

The IUPAC name of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride (CID 162212854) is 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride.

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;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride?

The canonical SMILES for 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride is COc1cc(NC(=O)N[C@@H]2CN(CC(N)=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.Cl.Cl.

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;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride?

The InChIKey is PCAGPPMBMBAAQP-LHIHVCFSSA-N. The full InChI is InChI=1S/C28H38ClN5O5.C26H35ClN4O4.2ClH/c1-37-24-13-21(14-25(38-2)27(24)39-3)31-28(36)32-22-15-33(17-26(30)35)16-23(22)34-10-8-19(9-11-34)12-18-4-6-20(29)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,(H2,30,35)(H2,31,32,36);4-7,13-14,18,21-22,28H,8-12,15-16H2,1-3H3,(H2,29,30,32);2*1H/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;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride?

1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride has a molecular weight of 1136.06 g/mol, XLogP of 7.61, 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;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 162212854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).