(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

C20H16N2O7 — CID 77106570

IUPAC(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILESCOc1c(OC)c2nccc3c4ccccc4n(c1=O)c23.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H12N2O3.C4H4O4/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2;5-3(6)1-2-4(7)8/h3-8H,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIPOONZMAHMXNKE-WLHGVMLRSA-N
MW396.36 g/mol
LogP2.17
Rot. Bonds4

About (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one (PubChem CID 77106570) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
PubChem CID77106570
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILESCOc1c(OC)c2nccc3c4ccccc4n(c1=O)c23.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H12N2O3.C4H4O4/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2;5-3(6)1-2-4(7)8/h3-8H,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIPOONZMAHMXNKE-WLHGVMLRSA-N
XLogP2.17
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one with MolForge

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Related Compounds

3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 638215
1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
CID 11492776
2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
CID 132557413
4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
CID 134505202
(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid
CID 93193155
5-hydroxy-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
CID 8016395
16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
CID 71964009
5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 8016389
(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90681574
propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate
CID 8016726
methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate
CID 8016689
dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate
CID 15185738

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
The IUPAC name of (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one (CID 77106570) is (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one is COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
The InChIKey is IPOONZMAHMXNKE-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H12N2O3.C4H4O4/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2;5-3(6)1-2-4(7)8/h3-8H,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one has a molecular weight of 396.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one is sourced from PubChem (CID 77106570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).