(5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile

C31H33N3O6 — CID 88974407

IUPAC(5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile
SMILESCCOON1C(=O)C(C#N)=C(C)/C(=C/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)C1=O
InChIInChI=1S/C31H33N3O6/c1-7-38-40-34-27(35)21(18(2)22(17-32)28(34)36)10-8-9-19-15-20-16-23-25-24(26(20)39-29(19)37)31(5,6)12-14-33(25)13-11-30(23,3)4/h8-10,15-16H,7,11-14H2,1-6H3/b9-8+,21-10-
InChIKeyQOHMXZRTPYJCNB-VSWATVGFSA-N
MW543.62 g/mol
LogP4.99
Rot. Bonds5

About (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile

(5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile (PubChem CID 88974407) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile
PubChem CID88974407
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name(5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile
SMILESCCOON1C(=O)C(C#N)=C(C)/C(=C/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)C1=O
InChIInChI=1S/C31H33N3O6/c1-7-38-40-34-27(35)21(18(2)22(17-32)28(34)36)10-8-9-19-15-20-16-23-25-24(26(20)39-29(19)37)31(5,6)12-14-33(25)13-11-30(23,3)4/h8-10,15-16H,7,11-14H2,1-6H3/b9-8+,21-10-
InChIKeyQOHMXZRTPYJCNB-VSWATVGFSA-N
XLogP4.99
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile with MolForge

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Related Compounds

CID 94517
CID 94517
CID 72653
CID 72653
CID 72655
CID 72655
CID 72654
CID 72654
CID 14149607
CID 14149607
CID 14149608
CID 14149608
CID 45486060
CID 45486060
CID 14149606
CID 14149606
CID 1268215
CID 1268215
CID 22892545
CID 22892545
CID 57414311
CID 57414311
CID 101145761
CID 101145761

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile (CID 88974407) is (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile is CCOON1C(=O)C(C#N)=C(C)/C(=C/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)C1=O.
What is the InChIKey of (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile?
The InChIKey is QOHMXZRTPYJCNB-VSWATVGFSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-7-38-40-34-27(35)21(18(2)22(17-32)28(34)36)10-8-9-19-15-20-16-23-25-24(26(20)39-29(19)37)31(5,6)12-14-33(25)13-11-30(23,3)4/h8-10,15-16H,7,11-14H2,1-6H3/b9-8+,21-10-.
What are the key properties of (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile?
(5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile has a molecular weight of 543.62 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-ethylperoxy-4-methyl-2,6-dioxo-5-[(E)-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-2-enylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 88974407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).