(1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde

C33H36FNO3 — CID 88914972

About (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde

(1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde (PubChem CID 88914972) has the molecular formula C33H36FNO3 and a molecular weight of 513.65 g/mol. Its IUPAC name is (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde.

Molecular Properties

• Compound Name: (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
• PubChem CID: 88914972
• Molecular Formula: C33H36FNO3
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.27
• IUPAC Name: (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
• SMILES: COc1cc(-c2ccc(COc3ccc4c(c3)[C@@]3(CC4)CC[C@@H]3C=O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C33H36FNO3/c1-32(2)12-4-5-28(32)26-15-21(6-9-25(26)27-17-31(37-3)35-18-30(27)34)20-38-24-8-7-22-10-13-33(29(22)16-24)14-11-23(33)19-36/h6-9,15-19,23,28H,4-5,10-14,20H2,1-3H3/t23-,28+,33+/m1/s1
• InChIKey: ZGPVVTFUCHGPLE-SQXNBNKSSA-N
• XLogP: 7.56
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde?

The IUPAC name of (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde (CID 88914972) is (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde.

What is the SMILES notation for (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde?

The canonical SMILES for (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde is COc1cc(-c2ccc(COc3ccc4c(c3)[C@@]3(CC4)CC[C@@H]3C=O)cc2[C@@H]2CCCC2(C)C)c(F)cn1.

What is the InChIKey of (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde?

The InChIKey is ZGPVVTFUCHGPLE-SQXNBNKSSA-N. The full InChI is InChI=1S/C33H36FNO3/c1-32(2)12-4-5-28(32)26-15-21(6-9-25(26)27-17-31(37-3)35-18-30(27)34)20-38-24-8-7-22-10-13-33(29(22)16-24)14-11-23(33)19-36/h6-9,15-19,23,28H,4-5,10-14,20H2,1-3H3/t23-,28+,33+/m1/s1.

What are the key properties of (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde?

(1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde has a molecular weight of 513.65 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde is sourced from PubChem (CID 88914972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).