(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C20H18N4 — CID 7307422

IUPAC(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=C[C@@H](C)CC[C@@H]2[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C20H18N4/c1-13-7-8-15-16(9-13)17(10-21)19(24)20(11-22,12-23)18(15)14-5-3-2-4-6-14/h2-6,9,13,15,17-18,24H,7-8H2,1H3/b24-19+/t13-,15-,17?,18-/m0/s1
InChIKeyBDDCNVNYOPTFFD-WJOHTKRWSA-N
MW314.39 g/mol
LogP3.95
Rot. Bonds1

About (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 7307422) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID7307422
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=C[C@@H](C)CC[C@@H]2[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C20H18N4/c1-13-7-8-15-16(9-13)17(10-21)19(24)20(11-22,12-23)18(15)14-5-3-2-4-6-14/h2-6,9,13,15,17-18,24H,7-8H2,1H3/b24-19+/t13-,15-,17?,18-/m0/s1
InChIKeyBDDCNVNYOPTFFD-WJOHTKRWSA-N
XLogP3.95
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.95
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

(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129400
(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7205530
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7113784
(5R,8R,8aS)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isochromene-5,7,7-tricarbonitrile
CID 11891698
(8R,8aR)-8-(3-hydroxyphenyl)-6-imino-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236174

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 7307422) is (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)C2=C[C@@H](C)CC[C@@H]2[C@H](c2ccccc2)C1(C#N)C#N.
What is the InChIKey of (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is BDDCNVNYOPTFFD-WJOHTKRWSA-N. The full InChI is InChI=1S/C20H18N4/c1-13-7-8-15-16(9-13)17(10-21)19(24)20(11-22,12-23)18(15)14-5-3-2-4-6-14/h2-6,9,13,15,17-18,24H,7-8H2,1H3/b24-19+/t13-,15-,17?,18-/m0/s1.
What are the key properties of (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 314.39 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 7307422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).