9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C33H33F2N7O3 — CID 164534867

About 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 164534867) has the molecular formula C33H33F2N7O3 and a molecular weight of 613.67 g/mol. Its IUPAC name is 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 164534867
• Molecular Formula: C33H33F2N7O3
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.26
• IUPAC Name: 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• SMILES: O=C1NC(=O)C2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(CF)c56)ncc34)C2)N1
• InChI: InChI=1S/C33H33F2N7O3/c34-16-21-8-1-6-20-7-2-9-22(24(20)21)26-25(35)27-23(17-36-26)28(41-13-5-12-33(18-41)29(43)39-30(44)40-33)38-31(37-27)45-19-32-10-3-14-42(32)15-4-11-32/h1-2,6-9,17H,3-5,10-16,18-19H2,(H2,39,40,43,44)
• InChIKey: VQFMUQWJGLJHEW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 164534867) is 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(CF)c56)ncc34)C2)N1.

What is the InChIKey of 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is VQFMUQWJGLJHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c34-16-21-8-1-6-20-7-2-9-22(24(20)21)26-25(35)27-23(17-36-26)28(41-13-5-12-33(18-41)29(43)39-30(44)40-33)38-31(37-27)45-19-32-10-3-14-42(32)15-4-11-32/h1-2,6-9,17H,3-5,10-16,18-19H2,(H2,39,40,43,44).

What are the key properties of 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 613.67 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-fluoro-7-[8-(fluoromethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 164534867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).