ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

C22H25N3O5 — CID 135365747

IUPACethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(O)c3nn1CC2C(C)(C)COC
InChIInChI=1S/C22H25N3O5/c1-5-30-21(28)14-10-24-15(9-17(14)27)20-13-7-6-8-16(26)19(13)23-25(20)11-18(24)22(2,3)12-29-4/h6-10,18,26H,5,11-12H2,1-4H3
InChIKeyDIAYZBMHCPCTNX-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.97
Rot. Bonds5

About ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365747) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID135365747
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(O)c3nn1CC2C(C)(C)COC
InChIInChI=1S/C22H25N3O5/c1-5-30-21(28)14-10-24-15(9-17(14)27)20-13-7-6-8-16(26)19(13)23-25(20)11-18(24)22(2,3)12-29-4/h6-10,18,26H,5,11-12H2,1-4H3
InChIKeyDIAYZBMHCPCTNX-UHFFFAOYSA-N
XLogP2.97
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365747) is ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(O)c3nn1CC2C(C)(C)COC.
What is the InChIKey of ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The InChIKey is DIAYZBMHCPCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-5-30-21(28)14-10-24-15(9-17(14)27)20-13-7-6-8-16(26)19(13)23-25(20)11-18(24)22(2,3)12-29-4/h6-10,18,26H,5,11-12H2,1-4H3.
What are the key properties of ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-hydroxy-8-(1-methoxy-2-methylpropan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 135365747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).