(1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

C36H40F3N5O4 — CID 175977158

About (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

(1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (PubChem CID 175977158) has the molecular formula C36H40F3N5O4 and a molecular weight of 663.74 g/mol. Its IUPAC name is (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• PubChem CID: 175977158
• Molecular Formula: C36H40F3N5O4
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.30
• IUPAC Name: (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5C[C@@H]6C[C@H](C5)[C@H](O)C6)nc(OC[C@@]56CCCN5C[C@@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H40F3N5O4/c1-3-25-28(38)6-5-21-11-24(48-19-46-2)12-26(30(21)25)32-31(39)33-27(14-40-32)34(43-15-20-9-22(16-43)29(45)10-20)42-35(41-33)47-18-36-7-4-8-44(36)17-23(37)13-36/h5-6,11-12,14,20,22-23,29,45H,3-4,7-10,13,15-19H2,1-2H3/t20-,22-,23+,29-,36+/m1/s1
• InChIKey: XVTBGLQWZDMJMG-YQFNSMQWSA-N
• XLogP: 5.83
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The IUPAC name of (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (CID 175977158) is (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

What is the SMILES notation for (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The canonical SMILES for (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5C[C@@H]6C[C@H](C5)[C@H](O)C6)nc(OC[C@@]56CCCN5C[C@@H](F)C6)nc4c3F)c12.

What is the InChIKey of (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The InChIKey is XVTBGLQWZDMJMG-YQFNSMQWSA-N. The full InChI is InChI=1S/C36H40F3N5O4/c1-3-25-28(38)6-5-21-11-24(48-19-46-2)12-26(30(21)25)32-31(39)33-27(14-40-32)34(43-15-20-9-22(16-43)29(45)10-20)42-35(41-33)47-18-36-7-4-8-44(36)17-23(37)13-36/h5-6,11-12,14,20,22-23,29,45H,3-4,7-10,13,15-19H2,1-2H3/t20-,22-,23+,29-,36+/m1/s1.

What are the key properties of (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

(1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 663.74 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 175977158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).