ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate

C29H24N2O6 — CID 3695141

IUPACethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3ccccc3C(=O)OC)C(=O)C2C2C=Cc3c(ccc4ccccc34)N21
InChIInChI=1S/C29H24N2O6/c1-3-37-29(35)25-24-23(26(32)31(27(24)33)20-11-7-6-10-19(20)28(34)36-2)22-15-13-18-17-9-5-4-8-16(17)12-14-21(18)30(22)25/h4-15,22-25H,3H2,1-2H3
InChIKeyJPLHPGGNKVOZSF-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.58
Rot. Bonds4

About ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate

ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate (PubChem CID 3695141) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
PubChem CID3695141
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Nameethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3ccccc3C(=O)OC)C(=O)C2C2C=Cc3c(ccc4ccccc34)N21
InChIInChI=1S/C29H24N2O6/c1-3-37-29(35)25-24-23(26(32)31(27(24)33)20-11-7-6-10-19(20)28(34)36-2)22-15-13-18-17-9-5-4-8-16(17)12-14-21(18)30(22)25/h4-15,22-25H,3H2,1-2H3
InChIKeyJPLHPGGNKVOZSF-UHFFFAOYSA-N
XLogP3.58
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
CID 40838698
methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate
CID 5195781
(3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
CID 6582706
(3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
CID 124796521
3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
CID 3512784
methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate
CID 51574601
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
(10R,11R,15R,16S)-16-(4-methoxybenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124820725
(10R,11S,15R,16R)-16-(4-methoxybenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40902990
methyl 2-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98168622
methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98070856
methyl 2-[(1R,2S,6S,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98418648

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
The IUPAC name of ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate (CID 3695141) is ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
The canonical SMILES for ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate is CCOC(=O)C1C2C(=O)N(c3ccccc3C(=O)OC)C(=O)C2C2C=Cc3c(ccc4ccccc34)N21.
What is the InChIKey of ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
The InChIKey is JPLHPGGNKVOZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-3-37-29(35)25-24-23(26(32)31(27(24)33)20-11-7-6-10-19(20)28(34)36-2)22-15-13-18-17-9-5-4-8-16(17)12-14-21(18)30(22)25/h4-15,22-25H,3H2,1-2H3.
What are the key properties of ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate is sourced from PubChem (CID 3695141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).