(1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

C16H18N2O2 — CID 98161167

IUPAC(1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESC[C@]12CC[C@H]3C[C@@]1(C#N)N(C(=O)c1ccco1)C[C@@]32C
InChIInChI=1S/C16H18N2O2/c1-14-10-18(13(19)12-4-3-7-20-12)16(9-17)8-11(14)5-6-15(14,16)2/h3-4,7,11H,5-6,8,10H2,1-2H3/t11-,14-,15+,16-/m0/s1
InChIKeyFWQIXDFKAFWAKS-KSYCFECVSA-N
MW270.33 g/mol
LogP2.82
Rot. Bonds1

About (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

(1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (PubChem CID 98161167) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
PubChem CID98161167
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESC[C@]12CC[C@H]3C[C@@]1(C#N)N(C(=O)c1ccco1)C[C@@]32C
InChIInChI=1S/C16H18N2O2/c1-14-10-18(13(19)12-4-3-7-20-12)16(9-17)8-11(14)5-6-15(14,16)2/h3-4,7,11H,5-6,8,10H2,1-2H3/t11-,14-,15+,16-/m0/s1
InChIKeyFWQIXDFKAFWAKS-KSYCFECVSA-N
XLogP2.82
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-amino-2,2-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 115269514
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
CID 99934268
furan-2-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 962580
(3R)-1-(furan-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020168
furan-2-yl-(2-methylaziridin-1-yl)methanone
CID 71425455
6-(furan-2-carbonyl)-2-methyl-2,6-diazaspiro[4.5]decan-3-one
CID 134073885
[(4R)-3,3-difluoro-4-methylpiperidin-1-yl]-(furan-2-yl)methanone
CID 129349488
(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone
CID 82242304
1-[1-(furan-2-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79540989
1-(furan-2-carbonyl)-2-methyl-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid
CID 134072278
1-[4-[2-(furan-2-carbonyl)-2,9-diazaspiro[4.5]decan-9-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56744139
N-(3-cyanophenyl)sulfonyl-1-(furan-2-carbonyl)-2-methylazetidine-2-carboxamide
CID 46947985

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The IUPAC name of (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (CID 98161167) is (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.
What is the SMILES notation for (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The canonical SMILES for (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is C[C@]12CC[C@H]3C[C@@]1(C#N)N(C(=O)c1ccco1)C[C@@]32C.
What is the InChIKey of (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The InChIKey is FWQIXDFKAFWAKS-KSYCFECVSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-14-10-18(13(19)12-4-3-7-20-12)16(9-17)8-11(14)5-6-15(14,16)2/h3-4,7,11H,5-6,8,10H2,1-2H3/t11-,14-,15+,16-/m0/s1.
What are the key properties of (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
(1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is sourced from PubChem (CID 98161167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).