1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one

C49H47N3O8 — CID 164856225

About 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one

1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one (PubChem CID 164856225) has the molecular formula C49H47N3O8 and a molecular weight of 805.93 g/mol. Its IUPAC name is 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
• PubChem CID: 164856225
• Molecular Formula: C49H47N3O8
• Molecular Weight: 805.93 g/mol
• Exact Mass: 805.34
• IUPAC Name: 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
• SMILES: Cc1cc(OC[C@@H]2COCCO2)cc(=O)n1Cc1cc(C#CC2CC2C2CC2C#Cc2ccc([C@@H](C)n3c(C)cc(OCC4Oc5ccccc5O4)cc3=O)cc2)ccn1
• InChI: InChI=1S/C49H47N3O8/c1-31-20-40(57-29-42-28-55-18-19-56-42)25-47(53)51(31)27-39-22-35(16-17-50-39)11-15-38-24-44(38)43-23-37(43)14-10-34-8-12-36(13-9-34)33(3)52-32(2)21-41(26-48(52)54)58-30-49-59-45-6-4-5-7-46(45)60-49/h4-9,12-13,16-17,20-22,25-26,33,37-38,42-44,49H,18-19,23-24,27-30H2,1-3H3/t33-,37?,38?,42+,43?,44?/m1/s1
• InChIKey: PFLVLXOOKDWCEX-SAIBNIGQSA-N
• XLogP: 6.33
• TPSA: 112.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.93
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?

The IUPAC name of 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one (CID 164856225) is 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one.

What is the SMILES notation for 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?

The canonical SMILES for 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one is Cc1cc(OC[C@@H]2COCCO2)cc(=O)n1Cc1cc(C#CC2CC2C2CC2C#Cc2ccc([C@@H](C)n3c(C)cc(OCC4Oc5ccccc5O4)cc3=O)cc2)ccn1.

What is the InChIKey of 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?

The InChIKey is PFLVLXOOKDWCEX-SAIBNIGQSA-N. The full InChI is InChI=1S/C49H47N3O8/c1-31-20-40(57-29-42-28-55-18-19-56-42)25-47(53)51(31)27-39-22-35(16-17-50-39)11-15-38-24-44(38)43-23-37(43)14-10-34-8-12-36(13-9-34)33(3)52-32(2)21-41(26-48(52)54)58-30-49-59-45-6-4-5-7-46(45)60-49/h4-9,12-13,16-17,20-22,25-26,33,37-38,42-44,49H,18-19,23-24,27-30H2,1-3H3/t33-,37?,38?,42+,43?,44?/m1/s1.

What are the key properties of 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?

1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one has a molecular weight of 805.93 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 164856225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).