(5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C39H47F2N7O5 — CID 170622068

About (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

(5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 170622068) has the molecular formula C39H47F2N7O5 and a molecular weight of 731.85 g/mol. Its IUPAC name is (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 170622068
• Molecular Formula: C39H47F2N7O5
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.36
• IUPAC Name: (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCc1c(F)ccc2cc(OC3CCCCO3)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCC[C@]5(C4)NC(=O)NC5=O)C3)c12
• InChI: InChI=1S/C39H47F2N7O5/c1-2-27-29(41)9-8-24-17-26(53-32-7-3-4-16-51-32)18-31(33(24)27)46-15-10-28-30(21-46)42-37(52-23-38-11-5-14-48(38)20-25(40)19-38)43-34(28)47-13-6-12-39(22-47)35(49)44-36(50)45-39/h8-9,17-18,25,32H,2-7,10-16,19-23H2,1H3,(H2,44,45,49,50)/t25-,32?,38+,39-/m1/s1
• InChIKey: INDVQJCLRYKHRA-BHQLHJLQSA-N
• XLogP: 4.93
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 170622068) is (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is CCc1c(F)ccc2cc(OC3CCCCO3)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCC[C@]5(C4)NC(=O)NC5=O)C3)c12.

What is the InChIKey of (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is INDVQJCLRYKHRA-BHQLHJLQSA-N. The full InChI is InChI=1S/C39H47F2N7O5/c1-2-27-29(41)9-8-24-17-26(53-32-7-3-4-16-51-32)18-31(33(24)27)46-15-10-28-30(21-46)42-37(52-23-38-11-5-14-48(38)20-25(40)19-38)43-34(28)47-13-6-12-39(22-47)35(49)44-36(50)45-39/h8-9,17-18,25,32H,2-7,10-16,19-23H2,1H3,(H2,44,45,49,50)/t25-,32?,38+,39-/m1/s1.

What are the key properties of (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

(5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 731.85 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[7-[8-ethyl-7-fluoro-3-(oxan-2-yloxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 170622068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).