(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C29H27N3O3 — CID 40824211

IUPAC(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCCc1ccc([C@H]2CN3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C29H27N3O3/c1-4-18-9-11-19(12-10-18)23-17-31-28(34)32(20-13-15-21(35-3)16-14-20)27(33)29(31,2)26-25(23)22-7-5-6-8-24(22)30-26/h5-16,23,30H,4,17H2,1-3H3/t23-,29+/m1/s1
InChIKeyOYDYUNXWGOFPMH-BTYSJIOQSA-N
MW465.55 g/mol
LogP5.57
Rot. Bonds4

About (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 40824211) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

Compound Name(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem CID40824211
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCCc1ccc([C@H]2CN3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C29H27N3O3/c1-4-18-9-11-19(12-10-18)23-17-31-28(34)32(20-13-15-21(35-3)16-14-20)27(33)29(31,2)26-25(23)22-7-5-6-8-24(22)30-26/h5-16,23,30H,4,17H2,1-3H3/t23-,29+/m1/s1
InChIKeyOYDYUNXWGOFPMH-BTYSJIOQSA-N
XLogP5.57
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione 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

(2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824757
8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 4836728
(2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824839
(2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 163138255
(2S,8R)-4-(2-chlorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824069
(2S,8S)-4-(2-chlorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824068
(2S,8R)-8-(2-methoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 6574878
(2S,8S)-8-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824453
(2S,9R)-9-(4-ethylphenyl)-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824347
4-[(4-fluorophenyl)methyl]-9-(4-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4833936
(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573909
(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573032

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The IUPAC name of (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 40824211) is (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.
What is the SMILES notation for (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The canonical SMILES for (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CCc1ccc([C@H]2CN3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1.
What is the InChIKey of (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The InChIKey is OYDYUNXWGOFPMH-BTYSJIOQSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-4-18-9-11-19(12-10-18)23-17-31-28(34)32(20-13-15-21(35-3)16-14-20)27(33)29(31,2)26-25(23)22-7-5-6-8-24(22)30-26/h5-16,23,30H,4,17H2,1-3H3/t23-,29+/m1/s1.
What are the key properties of (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 465.55 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 40824211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).