methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride

C23H34Cl2N4O4 — CID 167791008

About methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride

methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride (PubChem CID 167791008) has the molecular formula C23H34Cl2N4O4 and a molecular weight of 501.46 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride
• PubChem CID: 167791008
• Molecular Formula: C23H34Cl2N4O4
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.20
• IUPAC Name: methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride
• SMILES: COC(=O)C1(CN)CC2CN(C(C)C(=O)Nc3cccc(N4CCCC4=O)c3)CC2C1.Cl.Cl
• InChI: InChI=1S/C23H32N4O4.2ClH/c1-15(26-12-16-10-23(14-24,22(30)31-2)11-17(16)13-26)21(29)25-18-5-3-6-19(9-18)27-8-4-7-20(27)28;;/h3,5-6,9,15-17H,4,7-8,10-14,24H2,1-2H3,(H,25,29);2*1H
• InChIKey: YOKGYSQALCEREI-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride?

The IUPAC name of methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride (CID 167791008) is methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride.

What is the SMILES notation for methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride?

The canonical SMILES for methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride is COC(=O)C1(CN)CC2CN(C(C)C(=O)Nc3cccc(N4CCCC4=O)c3)CC2C1.Cl.Cl.

What is the InChIKey of methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride?

The InChIKey is YOKGYSQALCEREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4.2ClH/c1-15(26-12-16-10-23(14-24,22(30)31-2)11-17(16)13-26)21(29)25-18-5-3-6-19(9-18)27-8-4-7-20(27)28;;/h3,5-6,9,15-17H,4,7-8,10-14,24H2,1-2H3,(H,25,29);2*1H.

What are the key properties of methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride?

methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride has a molecular weight of 501.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(aminomethyl)-2-[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]propan-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate;dihydrochloride is sourced from PubChem (CID 167791008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).