(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C24H24N4O2 — CID 92727455

IUPAC(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCC(C)c1ccc([C@@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C24H24N4O2/c1-14(2)15-9-11-16(12-10-15)20-22-21-17(23(29)27(4)24(30)26(21)3)13-28(22)19-8-6-5-7-18(19)25-20/h5-14,20,25H,1-4H3/t20-/m0/s1
InChIKeyNYQHEGVGLCCWEM-FQEVSTJZSA-N
MW400.48 g/mol
LogP3.67
Rot. Bonds2

About (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92727455) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID92727455
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCC(C)c1ccc([C@@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C24H24N4O2/c1-14(2)15-9-11-16(12-10-15)20-22-21-17(23(29)27(4)24(30)26(21)3)13-28(22)19-8-6-5-7-18(19)25-20/h5-14,20,25H,1-4H3/t20-/m0/s1
InChIKeyNYQHEGVGLCCWEM-FQEVSTJZSA-N
XLogP3.67
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265681
(9R)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727425
12,14-dimethyl-9-(2,4,5-trimethoxyphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614104
(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727458
(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727441
(9R)-9-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721109
9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265710
9-(4-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614022
(9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92703279
(9R)-9-(4-fluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92703335
(9S)-9-(3,4-dihydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92735940
(9S)-17-(2-fluorophenyl)-9-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727485

Frequently Asked Questions

What is the IUPAC name of (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92727455) is (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is CC(C)c1ccc([C@@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)cc1.
What is the InChIKey of (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is NYQHEGVGLCCWEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-14(2)15-9-11-16(12-10-15)20-22-21-17(23(29)27(4)24(30)26(21)3)13-28(22)19-8-6-5-7-18(19)25-20/h5-14,20,25H,1-4H3/t20-/m0/s1.
What are the key properties of (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 400.48 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).