[4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate

C37H43F2N7O5 — CID 170622010

About [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate

[4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate (PubChem CID 170622010) has the molecular formula C37H43F2N7O5 and a molecular weight of 703.79 g/mol. Its IUPAC name is [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate.

Molecular Properties

• Compound Name: [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate
• PubChem CID: 170622010
• Molecular Formula: C37H43F2N7O5
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.33
• IUPAC Name: [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate
• SMILES: CCC(=O)Oc1cc(N2CCc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3N3CCC[C@]4(C3)NC(=O)NC4=O)C2)c2c(CC)c(F)ccc2c1
• InChI: InChI=1S/C37H43F2N7O5/c1-3-25-27(39)8-7-22-15-24(51-30(47)4-2)16-29(31(22)25)44-14-9-26-28(19-44)40-35(50-21-36-10-5-13-46(36)18-23(38)17-36)41-32(26)45-12-6-11-37(20-45)33(48)42-34(49)43-37/h7-8,15-16,23H,3-6,9-14,17-21H2,1-2H3,(H2,42,43,48,49)/t23-,36+,37-/m1/s1
• InChIKey: WGMQVIMOOLUPHZ-APEPZKGVSA-N
• XLogP: 4.34
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate?

The IUPAC name of [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate (CID 170622010) is [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate.

What is the SMILES notation for [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate?

The canonical SMILES for [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate is CCC(=O)Oc1cc(N2CCc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3N3CCC[C@]4(C3)NC(=O)NC4=O)C2)c2c(CC)c(F)ccc2c1.

What is the InChIKey of [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate?

The InChIKey is WGMQVIMOOLUPHZ-APEPZKGVSA-N. The full InChI is InChI=1S/C37H43F2N7O5/c1-3-25-27(39)8-7-22-15-24(51-30(47)4-2)16-29(31(22)25)44-14-9-26-28(19-44)40-35(50-21-36-10-5-13-46(36)18-23(38)17-36)41-32(26)45-12-6-11-37(20-45)33(48)42-34(49)43-37/h7-8,15-16,23H,3-6,9-14,17-21H2,1-2H3,(H2,42,43,48,49)/t23-,36+,37-/m1/s1.

What are the key properties of [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate?

[4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate has a molecular weight of 703.79 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-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-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] propanoate is sourced from PubChem (CID 170622010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).