3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H52FN9O4 — CID 176740083

About 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176740083) has the molecular formula C47H52FN9O4 and a molecular weight of 825.99 g/mol. Its IUPAC name is 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176740083
• Molecular Formula: C47H52FN9O4
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.41
• IUPAC Name: 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCN(Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4N4CCCCC4)C3)c12
• InChI: InChI=1S/C47H52FN9O4/c1-3-33-35(48)12-11-32-8-7-9-38(42(32)33)56-21-16-34-36(28-56)49-45(51-43(34)55-19-5-4-6-20-55)61-30-47(17-18-47)29-54-24-22-53(23-25-54)27-31-10-13-37-40(26-31)52(2)46(60)57(37)39-14-15-41(58)50-44(39)59/h1,7-13,26,39H,4-6,14-25,27-30H2,2H3,(H,50,58,59)
• InChIKey: BSUFDJTTZALOTQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 121.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176740083) is 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCN(Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4N4CCCCC4)C3)c12.

What is the InChIKey of 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BSUFDJTTZALOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52FN9O4/c1-3-33-35(48)12-11-32-8-7-9-38(42(32)33)56-21-16-34-36(28-56)49-45(51-43(34)55-19-5-4-6-20-55)61-30-47(17-18-47)29-54-24-22-53(23-25-54)27-31-10-13-37-40(26-31)52(2)46(60)57(37)39-14-15-41(58)50-44(39)59/h1,7-13,26,39H,4-6,14-25,27-30H2,2H3,(H,50,58,59).

What are the key properties of 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 825.99 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).