1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile

C27H20N4O2 — CID 23646777

IUPAC1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
SMILESN#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIInChI=1S/C27H20N4O2/c28-11-21-14-30(16-25(21)24-7-3-5-20-4-1-2-6-23(20)24)15-22-12-29-17-31(22)13-19-8-9-26-27(10-19)33-18-32-26/h1-10,12,14,16-17H,13,15,18H2
InChIKeySKJCGFAZESXJPB-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.20
Rot. Bonds5

About 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile

1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile (PubChem CID 23646777) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
PubChem CID23646777
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
SMILESN#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIInChI=1S/C27H20N4O2/c28-11-21-14-30(16-25(21)24-7-3-5-20-4-1-2-6-23(20)24)15-22-12-29-17-31(22)13-19-8-9-26-27(10-19)33-18-32-26/h1-10,12,14,16-17H,13,15,18H2
InChIKeySKJCGFAZESXJPB-UHFFFAOYSA-N
XLogP5.20
TPSA65.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2H-1,3-benzodioxol-5-yl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 10138658
1-(1,3-Benzodioxol-5-Ylmethyl)-5,6,7,8-Tetrahydro-1h-Naphtho[2,3-D]imidazole
CID 73442274
[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 397855
[1-(3-Benzo[1,3]dioxol-5-ylmethyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-morpholin-4-yl-methanone
CID 9828040
5-(((4-Cyanophenyl)(1-methyl-1h-imidazol-5-yl)methoxy)methyl)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile
CID 10206356
3-(2H-1,3-benzodioxol-5-yl)-4-{[(4-cyanophenyl)(1,2-dimethyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 11178719
Benzo[1,3]dioxol-5-ylmethyl-(2-phenyl-imidazo[1,2-a]pyridin-3-yl)-amine
CID 857997
3-Benzo[1,3]dioxol-5-yl-4-[3-(4-cyano-benzyl)-3H-imidazol-4-ylmethoxymethyl]-benzonitrile
CID 11705038
5-[(2-Benzo[1,3]dioxol-5-yl-4-cyano-benzyloxy)-(3-methyl-3H-imidazol-4-yl)-methyl]-pyridine-2-carbonitrile
CID 44286942
3-Benzo[1,3]dioxol-4-yl-4-[3-(4-cyano-benzyl)-3H-imidazol-4-ylmethoxymethyl]-benzonitrile
CID 44395073
[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 45261470
1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 9828127

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile (CID 23646777) is 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile is N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12.
What is the InChIKey of 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
The InChIKey is SKJCGFAZESXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2/c28-11-21-14-30(16-25(21)24-7-3-5-20-4-1-2-6-23(20)24)15-22-12-29-17-31(22)13-19-8-9-26-27(10-19)33-18-32-26/h1-10,12,14,16-17H,13,15,18H2.
What are the key properties of 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile is sourced from PubChem (CID 23646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).