2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C49H62FN7O6 — CID 168999494

About 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 168999494) has the molecular formula C49H62FN7O6 and a molecular weight of 864.08 g/mol. Its IUPAC name is 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• PubChem CID: 168999494
• Molecular Formula: C49H62FN7O6
• Molecular Weight: 864.08 g/mol
• Exact Mass: 863.47
• IUPAC Name: 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCC5)nc(OCC56CCCN5C(COc5cc(C(C(=O)N7CCCC7C)C(C)C)on5)CC6)nc4c3F)c12
• InChI: InChI=1S/C49H62FN7O6/c1-6-33-15-11-16-34-24-36(62-30-59-5)25-37(42(33)34)44-43(50)45-38(27-51-44)46(55-20-9-7-8-10-21-55)53-48(52-45)61-29-49-18-13-23-57(49)35(17-19-49)28-60-40-26-39(63-54-40)41(31(2)3)47(58)56-22-12-14-32(56)4/h11,15-16,24-27,31-32,35,41H,6-10,12-14,17-23,28-30H2,1-5H3
• InChIKey: NTGKHWHOLJZUAD-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 128.41 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.08
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
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 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The IUPAC name of 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 168999494) is 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

What is the SMILES notation for 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The canonical SMILES for 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCC5)nc(OCC56CCCN5C(COc5cc(C(C(=O)N7CCCC7C)C(C)C)on5)CC6)nc4c3F)c12.

What is the InChIKey of 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The InChIKey is NTGKHWHOLJZUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62FN7O6/c1-6-33-15-11-16-34-24-36(62-30-59-5)25-37(42(33)34)44-43(50)45-38(27-51-44)46(55-20-9-7-8-10-21-55)53-48(52-45)61-29-49-18-13-23-57(49)35(17-19-49)28-60-40-26-39(63-54-40)41(31(2)3)47(58)56-22-12-14-32(56)4/h11,15-16,24-27,31-32,35,41H,6-10,12-14,17-23,28-30H2,1-5H3.

What are the key properties of 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 864.08 g/mol, XLogP of 9.10, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 168999494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).