12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

C29H24N4O3 — CID 5014918

IUPAC12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(COc4ccccc4)nc4ccccc4n23)cc1
InChIInChI=1S/C29H24N4O3/c1-18-13-15-19(16-14-18)25-24-27(31(2)29(35)32(3)28(24)34)26-22(17-36-20-9-5-4-6-10-20)30-21-11-7-8-12-23(21)33(25)26/h4-16H,17H2,1-3H3
InChIKeyKCJLQZZRTPRZMS-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.59
Rot. Bonds4

About 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (PubChem CID 5014918) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.

Molecular Properties

Compound Name12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
PubChem CID5014918
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(COc4ccccc4)nc4ccccc4n23)cc1
InChIInChI=1S/C29H24N4O3/c1-18-13-15-19(16-14-18)25-24-27(31(2)29(35)32(3)28(24)34)26-22(17-36-20-9-5-4-6-10-20)30-21-11-7-8-12-23(21)33(25)26/h4-16H,17H2,1-3H3
InChIKeyKCJLQZZRTPRZMS-UHFFFAOYSA-N
XLogP4.59
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione with MolForge

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Related Compounds

12,14-dimethyl-17-(4-methylphenyl)-9-propyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
CID 5014915
17-(4-methoxyphenyl)-12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
CID 5014912
12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
CID 5015181
8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
CID 712993
1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 169488253
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
2,3-dimethyl-1-phenylimidazo[1,2-a]benzimidazole
CID 158748738
12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 20898844
(9R)-4,12,14-trimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92500792
(9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500761
(9R)-9-(3-methoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500756
5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione
CID 50783036

Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The IUPAC name of 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (CID 5014918) is 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.
What is the SMILES notation for 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The canonical SMILES for 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(COc4ccccc4)nc4ccccc4n23)cc1.
What is the InChIKey of 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The InChIKey is KCJLQZZRTPRZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-18-13-15-19(16-14-18)25-24-27(31(2)29(35)32(3)28(24)34)26-22(17-36-20-9-5-4-6-10-20)30-21-11-7-8-12-23(21)33(25)26/h4-16H,17H2,1-3H3.
What are the key properties of 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione has a molecular weight of 476.54 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is sourced from PubChem (CID 5014918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).