4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one

C29H59N11O2 — CID 91391199

About 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one

4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one (PubChem CID 91391199) has the molecular formula C29H59N11O2 and a molecular weight of 593.87 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one
• PubChem CID: 91391199
• Molecular Formula: C29H59N11O2
• Molecular Weight: 593.87 g/mol
• Exact Mass: 593.49
• IUPAC Name: 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one
• SMILES: CN(C)C1CCNC(N2CCNC(NCC(NCCN3CCCC3)N(C)C)C2(N2CCOCC2)N2CCNC(=O)C2)C1
• InChI: InChI=1S/C29H59N11O2/c1-35(2)24-7-8-30-25(21-24)40-16-11-33-28(34-22-26(36(3)4)31-9-14-37-12-5-6-13-37)29(40,38-17-19-42-20-18-38)39-15-10-32-27(41)23-39/h24-26,28,30-31,33-34H,5-23H2,1-4H3,(H,32,41)
• InChIKey: POMGVBBHCJNGRC-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 105.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.87
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one?

The IUPAC name of 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one (CID 91391199) is 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one.

What is the SMILES notation for 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one?

The canonical SMILES for 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one is CN(C)C1CCNC(N2CCNC(NCC(NCCN3CCCC3)N(C)C)C2(N2CCOCC2)N2CCNC(=O)C2)C1.

What is the InChIKey of 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one?

The InChIKey is POMGVBBHCJNGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N11O2/c1-35(2)24-7-8-30-25(21-24)40-16-11-33-28(34-22-26(36(3)4)31-9-14-37-12-5-6-13-37)29(40,38-17-19-42-20-18-38)39-15-10-32-27(41)23-39/h24-26,28,30-31,33-34H,5-23H2,1-4H3,(H,32,41).

What are the key properties of 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one?

4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one has a molecular weight of 593.87 g/mol, XLogP of -2.56, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(dimethylamino)piperidin-2-yl]-3-[[2-(dimethylamino)-2-(2-pyrrolidin-1-ylethylamino)ethyl]amino]-2-morpholin-4-ylpiperazin-2-yl]piperazin-2-one is sourced from PubChem (CID 91391199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).