(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile

C22H22N4 — CID 7307341

IUPAC(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)[C@H](c2ccc(CC)cc2)[C@@H]2C[C@H](C)CC=C2C1(C#N)C#N
InChIInChI=1S/C22H22N4/c1-3-15-5-7-16(8-6-15)20-17-10-14(2)4-9-19(17)22(12-24,13-25)21(26)18(20)11-23/h5-9,14,17-18,20,26H,3-4,10H2,1-2H3/b26-21+/t14-,17-,18?,20-/m1/s1
InChIKeyDRFSGWQPZGNUHF-ZVZQIBBJSA-N
MW342.45 g/mol
LogP4.51
Rot. Bonds2

About (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile

(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile (PubChem CID 7307341) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
PubChem CID7307341
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)[C@H](c2ccc(CC)cc2)[C@@H]2C[C@H](C)CC=C2C1(C#N)C#N
InChIInChI=1S/C22H22N4/c1-3-15-5-7-16(8-6-15)20-17-10-14(2)4-9-19(17)22(12-24,13-25)21(26)18(20)11-23/h5-9,14,17-18,20,26H,3-4,10H2,1-2H3/b26-21+/t14-,17-,18?,20-/m1/s1
InChIKeyDRFSGWQPZGNUHF-ZVZQIBBJSA-N
XLogP4.51
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
(4R,4aS,6R)-2-amino-4-(4-ethylphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 51404831
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
(3R,4S,4aS,6S)-6-tert-butyl-4-(5-chlorothiophen-2-yl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7236578
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-6-imino-2-propan-2-yl-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7409161
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 6949077
(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236400
(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7241422
(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236394
ethyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7307338
(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 7711966
(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile
CID 7236577

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile?
The IUPAC name of (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile (CID 7307341) is (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile?
The canonical SMILES for (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile is [H]/N=C1\C(C#N)[C@H](c2ccc(CC)cc2)[C@@H]2C[C@H](C)CC=C2C1(C#N)C#N.
What is the InChIKey of (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile?
The InChIKey is DRFSGWQPZGNUHF-ZVZQIBBJSA-N. The full InChI is InChI=1S/C22H22N4/c1-3-15-5-7-16(8-6-15)20-17-10-14(2)4-9-19(17)22(12-24,13-25)21(26)18(20)11-23/h5-9,14,17-18,20,26H,3-4,10H2,1-2H3/b26-21+/t14-,17-,18?,20-/m1/s1.
What are the key properties of (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile?
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile is sourced from PubChem (CID 7307341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).