(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

C27H23N3O3 — CID 6574878

IUPAC(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
SMILESCOc1ccccc1[C@@H]1CN2C(=O)N(c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21
InChIInChI=1S/C27H23N3O3/c1-27-24-23(19-13-6-8-14-21(19)28-24)20(18-12-7-9-15-22(18)33-2)16-29(27)26(32)30(25(27)31)17-10-4-3-5-11-17/h3-15,20,28H,16H2,1-2H3/t20-,27-/m0/s1
InChIKeyZEMSPDMNSIAWTF-DCFHFQCYSA-N
MW437.50 g/mol
LogP5.01
Rot. Bonds3

About (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

(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 (PubChem CID 6574878) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6574878
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(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
SMILESCOc1ccccc1[C@@H]1CN2C(=O)N(c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21
InChIInChI=1S/C27H23N3O3/c1-27-24-23(19-13-6-8-14-21(19)28-24)20(18-12-7-9-15-22(18)33-2)16-29(27)26(32)30(25(27)31)17-10-4-3-5-11-17/h3-15,20,28H,16H2,1-2H3/t20-,27-/m0/s1
InChIKeyZEMSPDMNSIAWTF-DCFHFQCYSA-N
XLogP5.01
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
4-(2-chlorophenyl)-8-(2-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 4835315
(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
4-(2-hydroxy-2-phenylethyl)-9-(2-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 4836115
(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
4-[(3,4-dimethoxyphenyl)methyl]-9-(2-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 4836522
9-(2-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4834387
4-[2-(4-chlorophenyl)ethyl]-9-(2-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 4835173
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
9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836532
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@@H]1CN2C(=O)N(c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21.
What is the InChIKey of (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?
The InChIKey is ZEMSPDMNSIAWTF-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-27-24-23(19-13-6-8-14-21(19)28-24)20(18-12-7-9-15-22(18)33-2)16-29(27)26(32)30(25(27)31)17-10-4-3-5-11-17/h3-15,20,28H,16H2,1-2H3/t20-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6574878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).