ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate

C25H27N7O3 — CID 162668829

IUPACethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c(n1)c(C(C)=O)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12
InChIInChI=1S/C25H27N7O3/c1-4-35-24(34)20-14-32-22-19(15(2)21(16(3)33)23(32)29-20)13-27-25(30-22)28-17-5-7-18(8-6-17)31-11-9-26-10-12-31/h5-8,13-14,26H,4,9-12H2,1-3H3,(H,27,28,30)
InChIKeyRWVHATYIGCOGDP-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.12
Rot. Bonds6

About ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate

ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate (PubChem CID 162668829) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate
PubChem CID162668829
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Nameethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c(n1)c(C(C)=O)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12
InChIInChI=1S/C25H27N7O3/c1-4-35-24(34)20-14-32-22-19(15(2)21(16(3)33)23(32)29-20)13-27-25(30-22)28-17-5-7-18(8-6-17)31-11-9-26-10-12-31/h5-8,13-14,26H,4,9-12H2,1-3H3,(H,27,28,30)
InChIKeyRWVHATYIGCOGDP-UHFFFAOYSA-N
XLogP3.12
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
The IUPAC name of ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate (CID 162668829) is ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
The canonical SMILES for ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate is CCOC(=O)c1cn2c(n1)c(C(C)=O)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12.
What is the InChIKey of ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
The InChIKey is RWVHATYIGCOGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-4-35-24(34)20-14-32-22-19(15(2)21(16(3)33)23(32)29-20)13-27-25(30-22)28-17-5-7-18(8-6-17)31-11-9-26-10-12-31/h5-8,13-14,26H,4,9-12H2,1-3H3,(H,27,28,30).
What are the key properties of ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate has a molecular weight of 473.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyl-8-methyl-12-(4-piperazin-1-ylanilino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate is sourced from PubChem (CID 162668829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).