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

C20H17ClN4 — CID 7205530

IUPAC(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[C@@H](C)C[C@@H]2[C@H](c2cccc(Cl)c2)C1(C#N)C#N
InChIInChI=1S/C20H17ClN4/c1-12-5-6-15-16(7-12)18(13-3-2-4-14(21)8-13)20(10-23,11-24)19(25)17(15)9-22/h2-4,6,8,12,16-18,25H,5,7H2,1H3/b25-19+/t12-,16+,17?,18+/m1/s1
InChIKeyRVLBIVCFYKLVAZ-YQDDVUKISA-N
MW348.84 g/mol
LogP4.60
Rot. Bonds1

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

(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 7205530) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID7205530
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[C@@H](C)C[C@@H]2[C@H](c2cccc(Cl)c2)C1(C#N)C#N
InChIInChI=1S/C20H17ClN4/c1-12-5-6-15-16(7-12)18(13-3-2-4-14(21)8-13)20(10-23,11-24)19(25)17(15)9-22/h2-4,6,8,12,16-18,25H,5,7H2,1H3/b25-19+/t12-,16+,17?,18+/m1/s1
InChIKeyRVLBIVCFYKLVAZ-YQDDVUKISA-N
XLogP4.60
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.60
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

(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337
(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895433
(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11870187
(4S,4aR,6R)-4-(4-tert-butylphenyl)-6-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895423
(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
(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7307422
(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)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
(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,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 7205530) is (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[C@@H](C)C[C@@H]2[C@H](c2cccc(Cl)c2)C1(C#N)C#N.
What is the InChIKey of (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is RVLBIVCFYKLVAZ-YQDDVUKISA-N. The full InChI is InChI=1S/C20H17ClN4/c1-12-5-6-15-16(7-12)18(13-3-2-4-14(21)8-13)20(10-23,11-24)19(25)17(15)9-22/h2-4,6,8,12,16-18,25H,5,7H2,1H3/b25-19+/t12-,16+,17?,18+/m1/s1.
What are the key properties of (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 348.84 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 7205530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).