(1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol

C34H36F3N5O4 — CID 175977223

About (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol

(1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol (PubChem CID 175977223) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol.

Molecular Properties

• Compound Name: (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol
• PubChem CID: 175977223
• Molecular Formula: C34H36F3N5O4
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.27
• IUPAC Name: (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H](C5)[C@H](O)[C@@H]6O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H36F3N5O4/c1-2-22-25(36)5-4-17-9-21(43)10-23(26(17)22)28-27(37)29-24(12-38-28)32(41-13-18-8-19(14-41)31(45)30(18)44)40-33(39-29)46-16-34-6-3-7-42(34)15-20(35)11-34/h4-5,9-10,12,18-20,30-31,43-45H,2-3,6-8,11,13-16H2,1H3/t18-,19+,20-,30+,31-,34+/m1/s1
• InChIKey: FTLAUMNVIVSXCW-BHJUSSPWSA-N
• XLogP: 4.52
• TPSA: 115.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol?

The IUPAC name of (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol (CID 175977223) is (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol.

What is the SMILES notation for (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol?

The canonical SMILES for (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H](C5)[C@H](O)[C@@H]6O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol?

The InChIKey is FTLAUMNVIVSXCW-BHJUSSPWSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-2-22-25(36)5-4-17-9-21(43)10-23(26(17)22)28-27(37)29-24(12-38-28)32(41-13-18-8-19(14-41)31(45)30(18)44)40-33(39-29)46-16-34-6-3-7-42(34)15-20(35)11-34/h4-5,9-10,12,18-20,30-31,43-45H,2-3,6-8,11,13-16H2,1H3/t18-,19+,20-,30+,31-,34+/m1/s1.

What are the key properties of (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol?

(1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol has a molecular weight of 635.69 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,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]octane-6,7-diol is sourced from PubChem (CID 175977223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).