12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide

C29H18N6O4 — CID 102366085

IUPAC12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide
SMILESCc1nc2nc3n(-c4ccccc4)nc(C(=O)Nc4ccccc4)n3c(=O)c2c2c1c(=O)oc1ccccc12
InChIInChI=1S/C29H18N6O4/c1-16-21-22(19-14-8-9-15-20(19)39-28(21)38)23-24(30-16)32-29-34(27(23)37)25(26(36)31-17-10-4-2-5-11-17)33-35(29)18-12-6-3-7-13-18/h2-15H,1H3,(H,31,36)
InChIKeyLWNQWTXYQDTROH-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.25
Rot. Bonds3

About 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide

12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide (PubChem CID 102366085) has the molecular formula C29H18N6O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide.

Molecular Properties

Compound Name12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide
PubChem CID102366085
Molecular FormulaC29H18N6O4
Molecular Weight514.50 g/mol
Exact Mass514.14
IUPAC Name12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide
SMILESCc1nc2nc3n(-c4ccccc4)nc(C(=O)Nc4ccccc4)n3c(=O)c2c2c1c(=O)oc1ccccc12
InChIInChI=1S/C29H18N6O4/c1-16-21-22(19-14-8-9-15-20(19)39-28(21)38)23-24(30-16)32-29-34(27(23)37)25(26(36)31-17-10-4-2-5-11-17)33-35(29)18-12-6-3-7-13-18/h2-15H,1H3,(H,31,36)
InChIKeyLWNQWTXYQDTROH-UHFFFAOYSA-N
XLogP4.25
TPSA124.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide with MolForge

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Related Compounds

5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione
CID 102366087
6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 980005
9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione
CID 134838440
11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
CID 139220066
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-phenyldibenzofuran-1-carboxamide
CID 11850358
5-ethyl-3-methyl-N,1-diphenylpyrazole-4-carboxamide
CID 163806603
1-(4-methoxyphenyl)-3-methylchromeno[4,3-b]pyrrol-4-one
CID 164681987
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 46702722
ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
CID 1234430
13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 164668894
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(ethoxymethyl)-1-benzofuran-2-carboxamide
CID 16575231

Frequently Asked Questions

What is the IUPAC name of 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide?
The IUPAC name of 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide (CID 102366085) is 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide.
What is the SMILES notation for 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide?
The canonical SMILES for 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide is Cc1nc2nc3n(-c4ccccc4)nc(C(=O)Nc4ccccc4)n3c(=O)c2c2c1c(=O)oc1ccccc12.
What is the InChIKey of 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide?
The InChIKey is LWNQWTXYQDTROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6O4/c1-16-21-22(19-14-8-9-15-20(19)39-28(21)38)23-24(30-16)32-29-34(27(23)37)25(26(36)31-17-10-4-2-5-11-17)33-35(29)18-12-6-3-7-13-18/h2-15H,1H3,(H,31,36).
What are the key properties of 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide?
12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide is sourced from PubChem (CID 102366085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).