ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

C27H22N2O4 — CID 5485705

IUPACethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
SMILESCCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C27H22N2O4/c1-4-33-27(32)23-20-17-7-5-6-8-18(17)25(30)21-19(28-16-11-9-14(2)10-12-16)13-15(3)24(22(20)21)29-26(23)31/h5-13,28H,4H2,1-3H3,(H,29,31)
InChIKeyYNTVBEBKDUKDRV-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.28
Rot. Bonds4

About ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (PubChem CID 5485705) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
PubChem CID5485705
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Nameethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
SMILESCCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C27H22N2O4/c1-4-33-27(32)23-20-17-7-5-6-8-18(17)25(30)21-19(28-16-11-9-14(2)10-12-16)13-15(3)24(22(20)21)29-26(23)31/h5-13,28H,4H2,1-3H3,(H,29,31)
InChIKeyYNTVBEBKDUKDRV-UHFFFAOYSA-N
XLogP5.28
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The IUPAC name of ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (CID 5485705) is ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.
What is the SMILES notation for ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The canonical SMILES for ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is CCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The InChIKey is YNTVBEBKDUKDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-4-33-27(32)23-20-17-7-5-6-8-18(17)25(30)21-19(28-16-11-9-14(2)10-12-16)13-15(3)24(22(20)21)29-26(23)31/h5-13,28H,4H2,1-3H3,(H,29,31).
What are the key properties of ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is sourced from PubChem (CID 5485705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).