3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C41H45N9O5 — CID 167288587

About 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288587) has the molecular formula C41H45N9O5 and a molecular weight of 743.87 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288587
• Molecular Formula: C41H45N9O5
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.35
• IUPAC Name: 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2oc(-c3ccnc(-c4ccc(N5CCN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4)c3)cc2C(=O)N1
• InChI: InChI=1S/C41H45N9O5/c1-25-20-35-29(39(52)44-25)22-34(55-35)27-10-13-42-30(21-27)28-6-8-36(43-23-28)49-18-16-47(17-19-49)24-26-11-14-48(15-12-26)31-4-3-5-32-38(31)46(2)41(54)50(32)33-7-9-37(51)45-40(33)53/h3-6,8,10,13,21-23,25-26,33H,7,9,11-12,14-20,24H2,1-2H3,(H,44,52)(H,45,51,53)/t25-,33?/m1/s1
• InChIKey: JGJWQGYBQLLCKG-NHYGQJMQSA-N
• XLogP: 3.75
• TPSA: 150.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288587) is 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1Cc2oc(-c3ccnc(-c4ccc(N5CCN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4)c3)cc2C(=O)N1.

What is the InChIKey of 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is JGJWQGYBQLLCKG-NHYGQJMQSA-N. The full InChI is InChI=1S/C41H45N9O5/c1-25-20-35-29(39(52)44-25)22-34(55-35)27-10-13-42-30(21-27)28-6-8-36(43-23-28)49-18-16-47(17-19-49)24-26-11-14-48(15-12-26)31-4-3-5-32-38(31)46(2)41(54)50(32)33-7-9-37(51)45-40(33)53/h3-6,8,10,13,21-23,25-26,33H,7,9,11-12,14-20,24H2,1-2H3,(H,44,52)(H,45,51,53)/t25-,33?/m1/s1.

What are the key properties of 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 743.87 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-[[4-[5-[4-[(6R)-6-methyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).