(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C26H22N4O — CID 92846524

IUPAC(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@H]3C[C@@H](c4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C26H22N4O/c1-31-20-10-7-18(8-11-20)24-22-13-19(17-5-3-2-4-6-17)9-12-21(22)23(14-27)25(30)26(24,15-28)16-29/h2-8,10-12,19,22,24H,9,13,30H2,1H3/t19-,22-,24+/m0/s1
InChIKeyHIMCHXQWQSFCCM-NGYIFUPDSA-N
MW406.49 g/mol
LogP4.68
Rot. Bonds3

About (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 92846524) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID92846524
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@H]3C[C@@H](c4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C26H22N4O/c1-31-20-10-7-18(8-11-20)24-22-13-19(17-5-3-2-4-6-17)9-12-21(22)23(14-27)25(30)26(24,15-28)16-29/h2-8,10-12,19,22,24H,9,13,30H2,1H3/t19-,22-,24+/m0/s1
InChIKeyHIMCHXQWQSFCCM-NGYIFUPDSA-N
XLogP4.68
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 11838440
(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581266
(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 98371131
2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide
CID 1388133
(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51443660
(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92915055
(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 11838491
6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
CID 3362502
(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
(1S,2R,3R,9R)-5-amino-3-(4-methoxyphenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 57149819
(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1237904
5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
CID 4665815

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 92846524) is (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COc1ccc([C@@H]2[C@H]3C[C@@H](c4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is HIMCHXQWQSFCCM-NGYIFUPDSA-N. The full InChI is InChI=1S/C26H22N4O/c1-31-20-10-7-18(8-11-20)24-22-13-19(17-5-3-2-4-6-17)9-12-21(22)23(14-27)25(30)26(24,15-28)16-29/h2-8,10-12,19,22,24H,9,13,30H2,1H3/t19-,22-,24+/m0/s1.
What are the key properties of (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 92846524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).