(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile

C20H18N4O2 — CID 6920452

IUPAC(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCC[C@@H]2[C@H](c2ccc(OC)cc2OC)C1(C#N)C#N
InChIInChI=1S/C20H18N4O2/c1-25-12-6-7-15(17(8-12)26-2)18-14-5-3-4-13(14)16(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,16,18,24H,3,5H2,1-2H3/b24-19+/t14-,16-,18+/m0/s1
InChIKeyJVALCURFKYHGOW-PHHRRKGGSA-N
MW346.39 g/mol
LogP3.33
Rot. Bonds3

About (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile

(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile (PubChem CID 6920452) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile.

Molecular Properties

Compound Name(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile
PubChem CID6920452
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCC[C@@H]2[C@H](c2ccc(OC)cc2OC)C1(C#N)C#N
InChIInChI=1S/C20H18N4O2/c1-25-12-6-7-15(17(8-12)26-2)18-14-5-3-4-13(14)16(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,16,18,24H,3,5H2,1-2H3/b24-19+/t14-,16-,18+/m0/s1
InChIKeyJVALCURFKYHGOW-PHHRRKGGSA-N
XLogP3.33
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,8aS)-8-(2,4-dimethoxyphenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7309577
(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile
CID 11861522
5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
CID 4665815
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7182511
2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129400
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103466
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7103465
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530

Frequently Asked Questions

What is the IUPAC name of (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile?
The IUPAC name of (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile (CID 6920452) is (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile.
What is the SMILES notation for (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile?
The canonical SMILES for (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCC[C@@H]2[C@H](c2ccc(OC)cc2OC)C1(C#N)C#N.
What is the InChIKey of (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile?
The InChIKey is JVALCURFKYHGOW-PHHRRKGGSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-25-12-6-7-15(17(8-12)26-2)18-14-5-3-4-13(14)16(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,16,18,24H,3,5H2,1-2H3/b24-19+/t14-,16-,18+/m0/s1.
What are the key properties of (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile?
(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile is sourced from PubChem (CID 6920452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).