9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide

C34H37ClF2N6O5S — CID 175977219

About 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide

9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide (PubChem CID 175977219) has the molecular formula C34H37ClF2N6O5S and a molecular weight of 715.22 g/mol. Its IUPAC name is 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

• Compound Name: 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide
• PubChem CID: 175977219
• Molecular Formula: C34H37ClF2N6O5S
• Molecular Weight: 715.22 g/mol
• Exact Mass: 714.22
• IUPAC Name: 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide
• SMILES: COCOc1cc(-c2ncc3c(N4CCCC5(CCS(=O)(=O)N5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C34H37ClF2N6O5S/c1-46-20-48-23-13-21-5-2-6-26(35)27(21)24(14-23)29-28(37)30-25(16-38-29)31(42-10-3-7-33(18-42)9-12-49(44,45)41-33)40-32(39-30)47-19-34-8-4-11-43(34)17-22(36)15-34/h2,5-6,13-14,16,22,41H,3-4,7-12,15,17-20H2,1H3/t22-,33?,34+/m1/s1
• InChIKey: DMVFHLSPDQJQSC-GVBKHFFQSA-N
• XLogP: 5.24
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.22
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide?

The IUPAC name of 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide (CID 175977219) is 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide.

What is the SMILES notation for 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide?

The canonical SMILES for 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide is COCOc1cc(-c2ncc3c(N4CCCC5(CCS(=O)(=O)N5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide?

The InChIKey is DMVFHLSPDQJQSC-GVBKHFFQSA-N. The full InChI is InChI=1S/C34H37ClF2N6O5S/c1-46-20-48-23-13-21-5-2-6-26(35)27(21)24(14-23)29-28(37)30-25(16-38-29)31(42-10-3-7-33(18-42)9-12-49(44,45)41-33)40-32(39-30)47-19-34-8-4-11-43(34)17-22(36)15-34/h2,5-6,13-14,16,22,41H,3-4,7-12,15,17-20H2,1H3/t22-,33?,34+/m1/s1.

What are the key properties of 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide?

9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 715.22 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 175977219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).