N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide

C40H45F3N4O5 — CID 176530338

About N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide

N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 176530338) has the molecular formula C40H45F3N4O5 and a molecular weight of 718.82 g/mol. Its IUPAC name is N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
• PubChem CID: 176530338
• Molecular Formula: C40H45F3N4O5
• Molecular Weight: 718.82 g/mol
• Exact Mass: 718.33
• IUPAC Name: N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
• SMILES: CCN(c1cc(-c2ccc3c(c2)N(CCC(F)(F)F)C(=C=O)C32CCOCC2)cc(C(=O)NCC2=C(C)C=C(C)NC2=C=O)c1C)C1CCOCC1
• InChI: InChI=1S/C40H45F3N4O5/c1-5-46(30-8-14-51-15-9-30)35-21-29(19-31(27(35)4)38(50)44-22-32-25(2)18-26(3)45-34(32)23-48)28-6-7-33-36(20-28)47(13-10-40(41,42)43)37(24-49)39(33)11-16-52-17-12-39/h6-7,18-21,30,45H,5,8-17,22H2,1-4H3,(H,44,50)
• InChIKey: OYVBTTMZIFYORY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

The IUPAC name of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide (CID 176530338) is N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide.

What is the SMILES notation for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

The canonical SMILES for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)N(CCC(F)(F)F)C(=C=O)C32CCOCC2)cc(C(=O)NCC2=C(C)C=C(C)NC2=C=O)c1C)C1CCOCC1.

What is the InChIKey of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

The InChIKey is OYVBTTMZIFYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N4O5/c1-5-46(30-8-14-51-15-9-30)35-21-29(19-31(27(35)4)38(50)44-22-32-25(2)18-26(3)45-34(32)23-48)28-6-7-33-36(20-28)47(13-10-40(41,42)43)37(24-49)39(33)11-16-52-17-12-39/h6-7,18-21,30,45H,5,8-17,22H2,1-4H3,(H,44,50).

What are the key properties of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 718.82 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 176530338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).