(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C19H18N4O3 — CID 50935516

IUPAC(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(CC)O[C@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@]1(C#N)[C@@H]2C
InChIInChI=1S/C19H18N4O3/c1-4-19-12(2)18(11-22,16(23)26-19)17(9-20,10-21)15(25-19)13-5-7-14(24-3)8-6-13/h5-8,12,15,23H,4H2,1-3H3/b23-16-/t12-,15+,18+,19-/m0/s1
InChIKeyGTRWMWKCKQQGHI-SFOOIXANSA-N
MW350.38 g/mol
LogP3.06
Rot. Bonds3

About (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 50935516) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID50935516
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(CC)O[C@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@]1(C#N)[C@@H]2C
InChIInChI=1S/C19H18N4O3/c1-4-19-12(2)18(11-22,16(23)26-19)17(9-20,10-21)15(25-19)13-5-7-14(24-3)8-6-13/h5-8,12,15,23H,4H2,1-3H3/b23-16-/t12-,15+,18+,19-/m0/s1
InChIKeyGTRWMWKCKQQGHI-SFOOIXANSA-N
XLogP3.06
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

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Related Compounds

(1S,3S,5R,8R)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 6580143
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98350017
(1R,3S,5S,8R)-3-(4-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124836388
6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98349631
(1R,3R,5S,8S)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 99639319
1-ethyl-6-imino-8-methyl-3-(3-methylthiophen-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3399762
(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98159255
1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3395382
1-ethyl-6-imino-8-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3397629
3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3466535
3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392385

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 50935516) is (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\O[C@]2(CC)O[C@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@]1(C#N)[C@@H]2C.
What is the InChIKey of (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is GTRWMWKCKQQGHI-SFOOIXANSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-4-19-12(2)18(11-22,16(23)26-19)17(9-20,10-21)15(25-19)13-5-7-14(24-3)8-6-13/h5-8,12,15,23H,4H2,1-3H3/b23-16-/t12-,15+,18+,19-/m0/s1.
What are the key properties of (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 350.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 50935516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).