1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate

C32H35FN2O6 — CID 91326411

About 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate

1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 91326411) has the molecular formula C32H35FN2O6 and a molecular weight of 562.64 g/mol. Its IUPAC name is 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
• PubChem CID: 91326411
• Molecular Formula: C32H35FN2O6
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
• SMILES: CC(C(=O)OC(C)N1C(=O)NC2OC3(CO3)CC(CCCC3(C)CC3)=C2C1=O)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C32H35FN2O6/c1-19(22-11-12-24(25(33)16-22)21-8-5-4-6-9-21)29(37)40-20(2)35-28(36)26-23(10-7-13-31(3)14-15-31)17-32(18-39-32)41-27(26)34-30(35)38/h4-6,8-9,11-12,16,19-20,27H,7,10,13-15,17-18H2,1-3H3,(H,34,38)
• InChIKey: WKDCLAOYBFOROT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?

The IUPAC name of 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 91326411) is 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate.

What is the SMILES notation for 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?

The canonical SMILES for 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OC(C)N1C(=O)NC2OC3(CO3)CC(CCCC3(C)CC3)=C2C1=O)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?

The InChIKey is WKDCLAOYBFOROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O6/c1-19(22-11-12-24(25(33)16-22)21-8-5-4-6-9-21)29(37)40-20(2)35-28(36)26-23(10-7-13-31(3)14-15-31)17-32(18-39-32)41-27(26)34-30(35)38/h4-6,8-9,11-12,16,19-20,27H,7,10,13-15,17-18H2,1-3H3,(H,34,38).

What are the key properties of 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?

1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 562.64 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 91326411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).