ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate

C23H16N2O4 — CID 23833565

IUPACethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate
SMILESCCOC(=O)c1c2c(N=O)c3ccccc3c(O)c2n2cc3ccccc3cc12
InChIInChI=1S/C23H16N2O4/c1-2-29-23(27)18-17-11-13-7-3-4-8-14(13)12-25(17)21-19(18)20(24-28)15-9-5-6-10-16(15)22(21)26/h3-12,26H,2H2,1H3
InChIKeyUGXFJLFZWLIXCF-UHFFFAOYSA-N
MW384.39 g/mol
LogP5.68
Rot. Bonds3

About ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate

ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate (PubChem CID 23833565) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate
PubChem CID23833565
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Nameethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate
SMILESCCOC(=O)c1c2c(N=O)c3ccccc3c(O)c2n2cc3ccccc3cc12
InChIInChI=1S/C23H16N2O4/c1-2-29-23(27)18-17-11-13-7-3-4-8-14(13)12-25(17)21-19(18)20(24-28)15-9-5-6-10-16(15)22(21)26/h3-12,26H,2H2,1H3
InChIKeyUGXFJLFZWLIXCF-UHFFFAOYSA-N
XLogP5.68
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate?
The IUPAC name of ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate (CID 23833565) is ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate is CCOC(=O)c1c2c(N=O)c3ccccc3c(O)c2n2cc3ccccc3cc12.
What is the InChIKey of ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate?
The InChIKey is UGXFJLFZWLIXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c1-2-29-23(27)18-17-11-13-7-3-4-8-14(13)12-25(17)21-19(18)20(24-28)15-9-5-6-10-16(15)22(21)26/h3-12,26H,2H2,1H3.
What are the key properties of ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate?
ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-10-nitroso-1-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carboxylate is sourced from PubChem (CID 23833565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).