but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene

C23H26N2O6 — CID 70595549

IUPACbut-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene
SMILESCOc1ccc2c(c1)C1CN(C)CCCN1c1ccccc1O2.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22N2O2.C4H4O4/c1-20-10-5-11-21-16-6-3-4-7-19(16)23-18-9-8-14(22-2)12-15(18)17(21)13-20;5-3(6)1-2-4(7)8/h3-4,6-9,12,17H,5,10-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXEKLPMIZTSJFKL-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.40
Rot. Bonds3

About but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene

but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene (PubChem CID 70595549) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene.

Molecular Properties

Compound Namebut-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene
PubChem CID70595549
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namebut-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene
SMILESCOc1ccc2c(c1)C1CN(C)CCCN1c1ccccc1O2.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22N2O2.C4H4O4/c1-20-10-5-11-21-16-6-3-4-7-19(16)23-18-9-8-14(22-2)12-15(18)17(21)13-20;5-3(6)1-2-4(7)8/h3-4,6-9,12,17H,5,10-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXEKLPMIZTSJFKL-UHFFFAOYSA-N
XLogP3.40
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene?
The IUPAC name of but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene (CID 70595549) is but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene.
What is the SMILES notation for but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene?
The canonical SMILES for but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene is COc1ccc2c(c1)C1CN(C)CCCN1c1ccccc1O2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene?
The InChIKey is XEKLPMIZTSJFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C4H4O4/c1-20-10-5-11-21-16-6-3-4-7-19(16)23-18-9-8-14(22-2)12-15(18)17(21)13-20;5-3(6)1-2-4(7)8/h3-4,6-9,12,17H,5,10-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene?
but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene has a molecular weight of 426.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene is sourced from PubChem (CID 70595549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).