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

C21H20N4O — CID 7336333

IUPAC(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-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(OC)c2)C1(C#N)C#N
InChIInChI=1S/C21H20N4O/c1-13-6-7-16-17(8-13)19(14-4-3-5-15(9-14)26-2)21(11-23,12-24)20(25)18(16)10-22/h3-5,7,9,13,17-19,25H,6,8H2,1-2H3/b25-20+/t13-,17+,18?,19-/m0/s1
InChIKeyFSOSTWIGYZOWQX-KGYKBDJESA-N
MW344.42 g/mol
LogP3.96
Rot. Bonds2

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

(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 7336333) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID7336333
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-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(OC)c2)C1(C#N)C#N
InChIInChI=1S/C21H20N4O/c1-13-6-7-16-17(8-13)19(14-4-3-5-15(9-14)26-2)21(11-23,12-24)20(25)18(16)10-22/h3-5,7,9,13,17-19,25H,6,8H2,1-2H3/b25-20+/t13-,17+,18?,19-/m0/s1
InChIKeyFSOSTWIGYZOWQX-KGYKBDJESA-N
XLogP3.96
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898426
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(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,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile
CID 6920452
2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
CID 11891700
(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)-4-(4-tert-butylphenyl)-6-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895423
(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
(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895382

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 7336333) is (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-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(OC)c2)C1(C#N)C#N.
What is the InChIKey of (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is FSOSTWIGYZOWQX-KGYKBDJESA-N. The full InChI is InChI=1S/C21H20N4O/c1-13-6-7-16-17(8-13)19(14-4-3-5-15(9-14)26-2)21(11-23,12-24)20(25)18(16)10-22/h3-5,7,9,13,17-19,25H,6,8H2,1-2H3/b25-20+/t13-,17+,18?,19-/m0/s1.
What are the key properties of (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 7336333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).