methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

C29H25N3O4 — CID 3329668

IUPACmethyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCc4ccccc4)C(=O)N32)cc1
InChIInChI=1S/C29H25N3O4/c1-36-28(34)20-13-11-19(12-14-20)26-25-22(21-9-5-6-10-23(21)30-25)17-24-27(33)31(29(35)32(24)26)16-15-18-7-3-2-4-8-18/h2-14,24,26,30H,15-17H2,1H3
InChIKeyRJRCPAIETVVTHE-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.48
Rot. Bonds5

About methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate (PubChem CID 3329668) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate
PubChem CID3329668
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Namemethyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCc4ccccc4)C(=O)N32)cc1
InChIInChI=1S/C29H25N3O4/c1-36-28(34)20-13-11-19(12-14-20)26-25-22(21-9-5-6-10-23(21)30-25)17-24-27(33)31(29(35)32(24)26)16-15-18-7-3-2-4-8-18/h2-14,24,26,30H,15-17H2,1H3
InChIKeyRJRCPAIETVVTHE-UHFFFAOYSA-N
XLogP4.48
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate with MolForge

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Related Compounds

(10R,15R)-13-butyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10915714
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622
methyl 4-[(2S,8R)-6-(3-methoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 6568399
methyl 4-[(10S,15R)-14-oxo-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 6567706
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
(10S,15R)-13-[3-(dimethylamino)propyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70193906
13-[3-(dimethylamino)propyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70193901
methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 3711207
4-[(10S,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide
CID 95374350
4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide
CID 73256445
methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 3732285
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate?
The IUPAC name of methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate (CID 3329668) is methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate.
What is the SMILES notation for methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate?
The canonical SMILES for methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate is COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCc4ccccc4)C(=O)N32)cc1.
What is the InChIKey of methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate?
The InChIKey is RJRCPAIETVVTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-36-28(34)20-13-11-19(12-14-20)26-25-22(21-9-5-6-10-23(21)30-25)17-24-27(33)31(29(35)32(24)26)16-15-18-7-3-2-4-8-18/h2-14,24,26,30H,15-17H2,1H3.
What are the key properties of methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate?
methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate has a molecular weight of 479.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[12,14-dioxo-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate is sourced from PubChem (CID 3329668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).