1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide

C24H26N2O3 — CID 118328236

IUPAC1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide
SMILESC=C1CCCCCNc2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc21
InChIInChI=1S/C24H26N2O3/c1-16-5-3-2-4-12-25-20-8-7-18(14-19(16)20)26-23(27)24(10-11-24)17-6-9-21-22(13-17)29-15-28-21/h6-9,13-14,25H,1-5,10-12,15H2,(H,26,27)
InChIKeyMOXWLOAKSWEAJI-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.08
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide (PubChem CID 118328236) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide
PubChem CID118328236
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide
SMILESC=C1CCCCCNc2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc21
InChIInChI=1S/C24H26N2O3/c1-16-5-3-2-4-12-25-20-8-7-18(14-19(16)20)26-23(27)24(10-11-24)17-6-9-21-22(13-17)29-15-28-21/h6-9,13-14,25H,1-5,10-12,15H2,(H,26,27)
InChIKeyMOXWLOAKSWEAJI-UHFFFAOYSA-N
XLogP5.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[3-(2,4-dimethylphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206111
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(1H-pyrrol-2-yl)phenyl]cyclopropane-1-carboxamide
CID 59207041
1-(1,3-benzodioxol-5-yl)-N-[4-fluoro-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206232
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206059
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206670
N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159275568
N-(6-amino-3-pyridinyl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 70937866
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206486

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide (CID 118328236) is 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide is C=C1CCCCCNc2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide?
The InChIKey is MOXWLOAKSWEAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-16-5-3-2-4-12-25-20-8-7-18(14-19(16)20)26-23(27)24(10-11-24)17-6-9-21-22(13-17)29-15-28-21/h6-9,13-14,25H,1-5,10-12,15H2,(H,26,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(7-methylidene-1,2,3,4,5,6-hexahydro-1-benzazonin-9-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118328236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).