(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C28H31N3O2 — CID 25117855

IUPAC(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCc1ccc([C@H]2c3[nH]c4ccccc4c3CC3C(=O)N(C4CCC(C)CC4)CC(=O)N32)cc1
InChIInChI=1S/C28H31N3O2/c1-17-7-11-19(12-8-17)27-26-22(21-5-3-4-6-23(21)29-26)15-24-28(33)30(16-25(32)31(24)27)20-13-9-18(2)10-14-20/h3-8,11-12,18,20,24,27,29H,9-10,13-16H2,1-2H3/t18?,20?,24?,27-/m0/s1
InChIKeyVXTAQGVELYPUGO-SWGVMVNASA-N
MW441.58 g/mol
LogP4.74
Rot. Bonds2

About (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 25117855) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID25117855
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCc1ccc([C@H]2c3[nH]c4ccccc4c3CC3C(=O)N(C4CCC(C)CC4)CC(=O)N32)cc1
InChIInChI=1S/C28H31N3O2/c1-17-7-11-19(12-8-17)27-26-22(21-5-3-4-6-23(21)29-26)15-24-28(33)30(16-25(32)31(24)27)20-13-9-18(2)10-14-20/h3-8,11-12,18,20,24,27,29H,9-10,13-16H2,1-2H3/t18?,20?,24?,27-/m0/s1
InChIKeyVXTAQGVELYPUGO-SWGVMVNASA-N
XLogP4.74
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

6-cyclopropyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3830368
6-cyclopropyl-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3566838
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3337652
(2S,8R)-6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 26879240
(2S,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 170987822
(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171663396
2-(3-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3537420
(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 169491186
6-(furan-2-ylmethyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3839249
6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803520
(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71104264

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 25117855) is (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is Cc1ccc([C@H]2c3[nH]c4ccccc4c3CC3C(=O)N(C4CCC(C)CC4)CC(=O)N32)cc1.
What is the InChIKey of (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is VXTAQGVELYPUGO-SWGVMVNASA-N. The full InChI is InChI=1S/C28H31N3O2/c1-17-7-11-19(12-8-17)27-26-22(21-5-3-4-6-23(21)29-26)15-24-28(33)30(16-25(32)31(24)27)20-13-9-18(2)10-14-20/h3-8,11-12,18,20,24,27,29H,9-10,13-16H2,1-2H3/t18?,20?,24?,27-/m0/s1.
What are the key properties of (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 441.58 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 25117855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).