3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

C19H22N4O2 — CID 124807170

IUPAC3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESCc1[nH]cnc1CN1C[C@H]2[C@@H](COc3cccc(C#N)c3)CO[C@H]2C1
InChIInChI=1S/C19H22N4O2/c1-13-18(22-12-21-13)8-23-7-17-15(11-25-19(17)9-23)10-24-16-4-2-3-14(5-16)6-20/h2-5,12,15,17,19H,7-11H2,1H3,(H,21,22)/t15-,17-,19-/m0/s1
InChIKeyFCSBVNJJKBUQER-IEZWGBDMSA-N
MW338.41 g/mol
LogP2.12
Rot. Bonds5

About 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (PubChem CID 124807170) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
PubChem CID124807170
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESCc1[nH]cnc1CN1C[C@H]2[C@@H](COc3cccc(C#N)c3)CO[C@H]2C1
InChIInChI=1S/C19H22N4O2/c1-13-18(22-12-21-13)8-23-7-17-15(11-25-19(17)9-23)10-24-16-4-2-3-14(5-16)6-20/h2-5,12,15,17,19H,7-11H2,1H3,(H,21,22)/t15-,17-,19-/m0/s1
InChIKeyFCSBVNJJKBUQER-IEZWGBDMSA-N
XLogP2.12
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile with MolForge

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Related Compounds

3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 97483244
(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97487117
3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
CID 78081738
(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848203
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
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3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
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4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
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3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477
3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696
3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
CID 43544583
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
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3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (CID 124807170) is 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is Cc1[nH]cnc1CN1C[C@H]2[C@@H](COc3cccc(C#N)c3)CO[C@H]2C1.
What is the InChIKey of 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The InChIKey is FCSBVNJJKBUQER-IEZWGBDMSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-18(22-12-21-13)8-23-7-17-15(11-25-19(17)9-23)10-24-16-4-2-3-14(5-16)6-20/h2-5,12,15,17,19H,7-11H2,1H3,(H,21,22)/t15-,17-,19-/m0/s1.
What are the key properties of 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile has a molecular weight of 338.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 124807170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).