1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one

C27H25NO4 — CID 58346999

About 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one

1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one (PubChem CID 58346999) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one
• PubChem CID: 58346999
• Molecular Formula: C27H25NO4
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.18
• IUPAC Name: 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)cc1
• InChI: InChI=1S/C27H25NO4/c1-3-23(29)19-6-4-18(5-7-19)20-12-17(2)22(28-15-20)14-26(30)27(10-11-27)21-8-9-24-25(13-21)32-16-31-24/h4-9,12-13,15H,3,10-11,14,16H2,1-2H3
• InChIKey: KUTZSSMETDBYOP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one?

The IUPAC name of 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one (CID 58346999) is 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one?

The canonical SMILES for 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one is CCC(=O)c1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)cc1.

What is the InChIKey of 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one?

The InChIKey is KUTZSSMETDBYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-3-23(29)19-6-4-18(5-7-19)20-12-17(2)22(28-15-20)14-26(30)27(10-11-27)21-8-9-24-25(13-21)32-16-31-24/h4-9,12-13,15H,3,10-11,14,16H2,1-2H3.

What are the key properties of 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one?

1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one has a molecular weight of 427.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one is sourced from PubChem (CID 58346999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).