benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate

C53H56F2N6O7 — CID 177327261

About benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate

benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate (PubChem CID 177327261) has the molecular formula C53H56F2N6O7 and a molecular weight of 927.06 g/mol. Its IUPAC name is benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate
• PubChem CID: 177327261
• Molecular Formula: C53H56F2N6O7
• Molecular Weight: 927.06 g/mol
• Exact Mass: 926.42
• IUPAC Name: benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate
• SMILES: C[C@@]1(NC(=O)OCCCc2c(F)ccc3cccc(-c4ncc5c(OCc6ccccc6)nc(OCC6(CN7CC8CCC(C7)O8)CC6)nc5c4F)c23)CCCN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C53H56F2N6O7/c1-52(22-10-25-61(32-52)51(63)66-31-36-13-6-3-7-14-36)59-50(62)64-26-9-17-40-43(54)21-18-37-15-8-16-41(44(37)40)46-45(55)47-42(27-56-46)48(65-30-35-11-4-2-5-12-35)58-49(57-47)67-34-53(23-24-53)33-60-28-38-19-20-39(29-60)68-38/h2-8,11-16,18,21,27,38-39H,9-10,17,19-20,22-26,28-34H2,1H3,(H,59,62)/t38?,39?,52-/m1/s1
• InChIKey: RGTALEHIYAVUSG-YXTMVURTSA-N
• XLogP: 9.57
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.06
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate (CID 177327261) is benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate is C[C@@]1(NC(=O)OCCCc2c(F)ccc3cccc(-c4ncc5c(OCc6ccccc6)nc(OCC6(CN7CC8CCC(C7)O8)CC6)nc5c4F)c23)CCCN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

The InChIKey is RGTALEHIYAVUSG-YXTMVURTSA-N. The full InChI is InChI=1S/C53H56F2N6O7/c1-52(22-10-25-61(32-52)51(63)66-31-36-13-6-3-7-14-36)59-50(62)64-26-9-17-40-43(54)21-18-37-15-8-16-41(44(37)40)46-45(55)47-42(27-56-46)48(65-30-35-11-4-2-5-12-35)58-49(57-47)67-34-53(23-24-53)33-60-28-38-19-20-39(29-60)68-38/h2-8,11-16,18,21,27,38-39H,9-10,17,19-20,22-26,28-34H2,1H3,(H,59,62)/t38?,39?,52-/m1/s1.

What are the key properties of benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate has a molecular weight of 927.06 g/mol, XLogP of 9.57, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[3-[2-fluoro-8-[8-fluoro-2-[[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propoxycarbonylamino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 177327261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).