9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one

C34H34F3N5O5 — CID 167468591

About 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one

9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one (PubChem CID 167468591) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one
• PubChem CID: 167468591
• Molecular Formula: C34H34F3N5O5
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.25
• IUPAC Name: 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(COC(=O)O6)C5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H34F3N5O5/c1-2-22-25(36)6-5-19-11-21(43)12-23(26(19)22)28-27(37)29-24(14-38-28)30(41-9-4-8-34(16-41)18-46-32(44)47-34)40-31(39-29)45-17-33-7-3-10-42(33)15-20(35)13-33/h5-6,11-12,14,20,43H,2-4,7-10,13,15-18H2,1H3/t20?,33-,34?/m0/s1
• InChIKey: NVPIEHIBPSQISX-VRJMWQMBSA-N
• XLogP: 5.85
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one?

The IUPAC name of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one (CID 167468591) is 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one.

What is the SMILES notation for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one?

The canonical SMILES for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(COC(=O)O6)C5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one?

The InChIKey is NVPIEHIBPSQISX-VRJMWQMBSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c1-2-22-25(36)6-5-19-11-21(43)12-23(26(19)22)28-27(37)29-24(14-38-28)30(41-9-4-8-34(16-41)18-46-32(44)47-34)40-31(39-29)45-17-33-7-3-10-42(33)15-20(35)13-33/h5-6,11-12,14,20,43H,2-4,7-10,13,15-18H2,1H3/t20?,33-,34?/m0/s1.

What are the key properties of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one?

9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one has a molecular weight of 649.67 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 167468591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).