2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one

C36H31F2N5O4 — CID 171106255

About 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106255) has the molecular formula C36H31F2N5O4 and a molecular weight of 635.67 g/mol. Its IUPAC name is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106255
• Molecular Formula: C36H31F2N5O4
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.23
• IUPAC Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• SMILES: Cc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(NCc3cccc4cccnc34)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C36H31F2N5O4/c1-20-30-29(34(45)47-32(20)26-15-25(44)14-22-7-3-10-27(38)28(22)26)33(40-17-23-8-2-6-21-9-4-12-39-31(21)23)42-35(41-30)46-19-36-11-5-13-43(36)18-24(37)16-36/h2-4,6-10,12,14-15,24,44H,5,11,13,16-19H2,1H3,(H,40,41,42)/t24-,36+/m1/s1
• InChIKey: WGULQCPQIHVRIX-PNBVQZGLSA-N
• XLogP: 6.67
• TPSA: 113.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (CID 171106255) is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is Cc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(NCc3cccc4cccnc34)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The InChIKey is WGULQCPQIHVRIX-PNBVQZGLSA-N. The full InChI is InChI=1S/C36H31F2N5O4/c1-20-30-29(34(45)47-32(20)26-15-25(44)14-22-7-3-10-27(38)28(22)26)33(40-17-23-8-2-6-21-9-4-12-39-31(21)23)42-35(41-30)46-19-36-11-5-13-43(36)18-24(37)16-36/h2-4,6-10,12,14-15,24,44H,5,11,13,16-19H2,1H3,(H,40,41,42)/t24-,36+/m1/s1.

What are the key properties of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 635.67 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).