tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C53H62FN7O7 — CID 178182161

About tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178182161) has the molecular formula C53H62FN7O7 and a molecular weight of 928.12 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 178182161
• Molecular Formula: C53H62FN7O7
• Molecular Weight: 928.12 g/mol
• Exact Mass: 927.47
• IUPAC Name: tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCc5cccn5CCCC5CCN(C(=O)OCc6ccccc6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H62FN7O7/c1-6-37-16-10-17-38-27-42(67-34-64-5)28-43(45(37)38)47-46(54)48-44(29-55-47)49(60-30-39-19-20-40(31-60)61(39)52(63)68-53(2,3)4)57-50(56-48)65-33-41-18-12-24-58(41)23-11-15-35-21-25-59(26-22-35)51(62)66-32-36-13-8-7-9-14-36/h7-10,12-14,16-18,24,27-29,35,39-40H,6,11,15,19-23,25-26,30-34H2,1-5H3/t39-,40-/m0/s1
• InChIKey: IGASJHANRGVDLF-ZAQUEYBZSA-N
• XLogP: 10.33
• TPSA: 133.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.12
LogP ≤ 5	10.33
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 tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178182161) is tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCc5cccn5CCCC5CCN(C(=O)OCc6ccccc6)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IGASJHANRGVDLF-ZAQUEYBZSA-N. The full InChI is InChI=1S/C53H62FN7O7/c1-6-37-16-10-17-38-27-42(67-34-64-5)28-43(45(37)38)47-46(54)48-44(29-55-47)49(60-30-39-19-20-40(31-60)61(39)52(63)68-53(2,3)4)57-50(56-48)65-33-41-18-12-24-58(41)23-11-15-35-21-25-59(26-22-35)51(62)66-32-36-13-8-7-9-14-36/h7-10,12-14,16-18,24,27-29,35,39-40H,6,11,15,19-23,25-26,30-34H2,1-5H3/t39-,40-/m0/s1.

What are the key properties of tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 928.12 g/mol, XLogP of 10.33, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178182161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).