1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone

C25H23NO5 — CID 58347066

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
SMILESCOc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1OC
InChIInChI=1S/C25H23NO5/c1-28-20-7-4-16(11-22(20)29-2)17-3-6-19(26-14-17)13-24(27)25(9-10-25)18-5-8-21-23(12-18)31-15-30-21/h3-8,11-12,14H,9-10,13,15H2,1-2H3
InChIKeyHJNGLQGJCSLJMY-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.34
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone (PubChem CID 58347066) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
PubChem CID58347066
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
SMILESCOc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1OC
InChIInChI=1S/C25H23NO5/c1-28-20-7-4-16(11-22(20)29-2)17-3-6-19(26-14-17)13-24(27)25(9-10-25)18-5-8-21-23(12-18)31-15-30-21/h3-8,11-12,14H,9-10,13,15H2,1-2H3
InChIKeyHJNGLQGJCSLJMY-UHFFFAOYSA-N
XLogP4.34
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde
CID 123753281
2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
CID 158089108
[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
CID 157468124
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
CID 147471865
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
CID 58347190
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-phenylphenyl)cyclopropane-1-carboxamide
CID 59206321
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone
CID 158332254
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone
CID 123763829
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
CID 58347157
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone
CID 58347329
1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one
CID 58346999

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone (CID 58347066) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone is COc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1OC.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone?
The InChIKey is HJNGLQGJCSLJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-28-20-7-4-16(11-22(20)29-2)17-3-6-19(26-14-17)13-24(27)25(9-10-25)18-5-8-21-23(12-18)31-15-30-21/h3-8,11-12,14H,9-10,13,15H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone has a molecular weight of 417.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58347066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).