3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile

C22H20N6O5 — CID 74687733

IUPAC3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2COC3C2OCC3n2nnnc2Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H20N6O5/c23-8-13-2-1-3-14(6-13)9-24-16-10-29-21-17(11-30-20(16)21)28-22(25-26-27-28)33-15-4-5-18-19(7-15)32-12-31-18/h1-7,16-17,20-21,24H,9-12H2
InChIKeyGCNJNGVFFRLOQI-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.56
Rot. Bonds6

About 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile

3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile (PubChem CID 74687733) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
PubChem CID74687733
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2COC3C2OCC3n2nnnc2Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H20N6O5/c23-8-13-2-1-3-14(6-13)9-24-16-10-29-21-17(11-30-20(16)21)28-22(25-26-27-28)33-15-4-5-18-19(7-15)32-12-31-18/h1-7,16-17,20-21,24H,9-12H2
InChIKeyGCNJNGVFFRLOQI-UHFFFAOYSA-N
XLogP1.56
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163179002
(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163175669
N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 162806634
N-[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 73132675
[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(cyclopropylmethyl)azanium
CID 11886237
3-(1,3-benzodioxol-5-yloxy)benzonitrile
CID 66843549
N-(cyclopropylmethyl)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 74685832
1-[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11879576
1-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11886192
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 38345731
6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73132391
N-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11887241

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile (CID 74687733) is 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNC2COC3C2OCC3n2nnnc2Oc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
The InChIKey is GCNJNGVFFRLOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c23-8-13-2-1-3-14(6-13)9-24-16-10-29-21-17(11-30-20(16)21)28-22(25-26-27-28)33-15-4-5-18-19(7-15)32-12-31-18/h1-7,16-17,20-21,24H,9-12H2.
What are the key properties of 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile has a molecular weight of 448.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 74687733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).