(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C24H26N4O2 — CID 7103541

IUPAC(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-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)C)C[C@@H]2[C@H](c2cccc(OC)c2O)C1(C#N)C#N
InChIInChI=1S/C24H26N4O2/c1-23(2,3)14-8-9-15-17(10-14)20(16-6-5-7-19(30-4)21(16)29)24(12-26,13-27)22(28)18(15)11-25/h5-7,9,14,17-18,20,28-29H,8,10H2,1-4H3/b28-22+/t14-,17+,18?,20+/m1/s1
InChIKeyUVNPGVCSPDDNFG-PTYBZDCASA-N
MW402.50 g/mol
LogP4.69
Rot. Bonds2

About (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 7103541) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID7103541
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-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)C)C[C@@H]2[C@H](c2cccc(OC)c2O)C1(C#N)C#N
InChIInChI=1S/C24H26N4O2/c1-23(2,3)14-8-9-15-17(10-14)20(16-6-5-7-19(30-4)21(16)29)24(12-26,13-27)22(28)18(15)11-25/h5-7,9,14,17-18,20,28-29H,8,10H2,1-4H3/b28-22+/t14-,17+,18?,20+/m1/s1
InChIKeyUVNPGVCSPDDNFG-PTYBZDCASA-N
XLogP4.69
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
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

(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
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile
CID 6920452
(4S,4aR,6R)-4-(4-tert-butylphenyl)-6-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895423
(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7205530
(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,8aS)-8-(2,4-dimethoxyphenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7309577
(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236481
(8R,8aR)-8-(2,3-dichlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336515
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103494
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103466

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 7103541) is (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-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)C)C[C@@H]2[C@H](c2cccc(OC)c2O)C1(C#N)C#N.
What is the InChIKey of (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is UVNPGVCSPDDNFG-PTYBZDCASA-N. The full InChI is InChI=1S/C24H26N4O2/c1-23(2,3)14-8-9-15-17(10-14)20(16-6-5-7-19(30-4)21(16)29)24(12-26,13-27)22(28)18(15)11-25/h5-7,9,14,17-18,20,28-29H,8,10H2,1-4H3/b28-22+/t14-,17+,18?,20+/m1/s1.
What are the key properties of (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 402.50 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 7103541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).