(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C23H24N4O2 — CID 11838491

IUPAC(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCC1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(OC)ccc3OC)[C@H]2C1
InChIInChI=1S/C23H24N4O2/c1-4-14-5-7-16-17(9-14)21(18-10-15(28-2)6-8-20(18)29-3)23(12-25,13-26)22(27)19(16)11-24/h6-8,10,14,17,21H,4-5,9,27H2,1-3H3/t14?,17-,21-/m0/s1
InChIKeyMMCLSZOTVXTBKG-FKQPOWTQSA-N
MW388.47 g/mol
LogP3.93
Rot. Bonds4

About (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 11838491) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID11838491
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCC1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(OC)ccc3OC)[C@H]2C1
InChIInChI=1S/C23H24N4O2/c1-4-14-5-7-16-17(9-14)21(18-10-15(28-2)6-8-20(18)29-3)23(12-25,13-26)22(27)19(16)11-24/h6-8,10,14,17,21H,4-5,9,27H2,1-3H3/t14?,17-,21-/m0/s1
InChIKeyMMCLSZOTVXTBKG-FKQPOWTQSA-N
XLogP3.93
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,2,3,7,8,8a-hexahydroisoquinoline-5, 7,7-tricarbonitrile
CID 648447
4-(2,5-dimethoxyphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1517029
2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 571937
2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile
CID 660247
6-Amino-8-(2,5-dimethoxyphenyl)-2-(methylethyl)-1,2,3,7,8,8a-hexahydroisoquino line-5,7,7-tricarbonitrile
CID 645808
6-Amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,2,3,7,8,8a-hexahydroisoquinoline-5, 7,7-tricarbonitrile
CID 651025
6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
CID 657691
6-Amino-8-(2,3-dimethoxyphenyl)-2-propyl-1,2,3,7,8,8A-hexahydroisoquinoline-5,7,7-tricarbonitrile
CID 3240857
2-(2-amino-3-cyano-6-methoxy-4H-chromen-4-yl)propanedinitrile
CID 2807466
(e)-2-Amino-8-(2,5-dimethoxybenzylidene)-4-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile
CID 76312660
2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 3981697
(4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-1,4,5,6,7,4a-hexahydronaphthalen e-1,1,3-tricarbonitrile
CID 6732837

Frequently Asked Questions

What is the IUPAC name of (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 11838491) is (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CCC1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(OC)ccc3OC)[C@H]2C1.
What is the InChIKey of (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is MMCLSZOTVXTBKG-FKQPOWTQSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-4-14-5-7-16-17(9-14)21(18-10-15(28-2)6-8-20(18)29-3)23(12-25,13-26)22(27)19(16)11-24/h6-8,10,14,17,21H,4-5,9,27H2,1-3H3/t14?,17-,21-/m0/s1.
What are the key properties of (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 388.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11838491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).