[3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate

C45H62FN2O5- — CID 123890564

About [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate

[3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate (PubChem CID 123890564) has the molecular formula C45H62FN2O5- and a molecular weight of 730.00 g/mol. Its IUPAC name is [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate.

Molecular Properties

• Compound Name: [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate
• PubChem CID: 123890564
• Molecular Formula: C45H62FN2O5-
• Molecular Weight: 730.00 g/mol
• Exact Mass: 729.46
• IUPAC Name: [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate
• SMILES: [CH2-]C12C(O)C3OC(CN(Cc4cc(C)cc(F)c4)C(C)=O)CC(C)C3C1(C)CCC1(CC1)C2CCC1CCCC(OC(=O)Cc2ccccn2)C1(C)C
• InChI: InChI=1S/C45H62FN2O5/c1-28-21-31(24-33(46)22-28)26-48(30(3)49)27-35-23-29(2)39-40(52-35)41(51)44(7)36(45(18-19-45)17-16-43(39,44)6)15-14-32-11-10-13-37(42(32,4)5)53-38(50)25-34-12-8-9-20-47-34/h8-9,12,20-22,24,29,32,35-37,39-41,51H,7,10-11,13-19,23,25-27H2,1-6H3/q-1
• InChIKey: LSWOBGWGMRZAEW-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.00
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate?

The IUPAC name of [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate (CID 123890564) is [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate.

What is the SMILES notation for [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate?

The canonical SMILES for [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate is [CH2-]C12C(O)C3OC(CN(Cc4cc(C)cc(F)c4)C(C)=O)CC(C)C3C1(C)CCC1(CC1)C2CCC1CCCC(OC(=O)Cc2ccccn2)C1(C)C.

What is the InChIKey of [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate?

The InChIKey is LSWOBGWGMRZAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62FN2O5/c1-28-21-31(24-33(46)22-28)26-48(30(3)49)27-35-23-29(2)39-40(52-35)41(51)44(7)36(45(18-19-45)17-16-43(39,44)6)15-14-32-11-10-13-37(42(32,4)5)53-38(50)25-34-12-8-9-20-47-34/h8-9,12,20-22,24,29,32,35-37,39-41,51H,7,10-11,13-19,23,25-27H2,1-6H3/q-1.

What are the key properties of [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate?

[3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate has a molecular weight of 730.00 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 123890564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).