[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] cyclohexanecarboxylate

C41H49F2N7O5 — CID 170622004

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] cyclohexanecarboxylate

[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] cyclohexanecarboxylate (PubChem CID 170622004) has the molecular formula C41H49F2N7O5 and a molecular weight of 757.88 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] cyclohexanecarboxylate.

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] cyclohexanecarboxylate
• PubChem CID: 170622004
• Molecular Formula: C41H49F2N7O5
• Molecular Weight: 757.88 g/mol
• Exact Mass: 757.38
• 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] cyclohexanecarboxylate
• SMILES: CCc1c(F)ccc2cc(OC(=O)C3CCCCC3)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCC[C@]5(C4)NC(=O)NC5=O)C3)c12
• InChI: InChI=1S/C41H49F2N7O5/c1-2-29-31(43)11-10-26-18-28(55-36(51)25-8-4-3-5-9-25)19-33(34(26)29)48-17-12-30-32(22-48)44-39(54-24-40-13-6-16-50(40)21-27(42)20-40)45-35(30)49-15-7-14-41(23-49)37(52)46-38(53)47-41/h10-11,18-19,25,27H,2-9,12-17,20-24H2,1H3,(H2,46,47,52,53)/t27-,40+,41-/m1/s1
• InChIKey: FBUPIELYPCPCKX-JKPVCURLSA-N
• XLogP: 5.51
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	5.51
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] cyclohexanecarboxylate?

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] cyclohexanecarboxylate (CID 170622004) 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] cyclohexanecarboxylate.

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] cyclohexanecarboxylate?

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] cyclohexanecarboxylate is CCc1c(F)ccc2cc(OC(=O)C3CCCCC3)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 [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] cyclohexanecarboxylate?

The InChIKey is FBUPIELYPCPCKX-JKPVCURLSA-N. The full InChI is InChI=1S/C41H49F2N7O5/c1-2-29-31(43)11-10-26-18-28(55-36(51)25-8-4-3-5-9-25)19-33(34(26)29)48-17-12-30-32(22-48)44-39(54-24-40-13-6-16-50(40)21-27(42)20-40)45-35(30)49-15-7-14-41(23-49)37(52)46-38(53)47-41/h10-11,18-19,25,27H,2-9,12-17,20-24H2,1H3,(H2,46,47,52,53)/t27-,40+,41-/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] cyclohexanecarboxylate?

[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] cyclohexanecarboxylate has a molecular weight of 757.88 g/mol, XLogP of 5.51, 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] cyclohexanecarboxylate is sourced from PubChem (CID 170622004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).