2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile

C35H36N4O3 — CID 58958972

IUPAC2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile
SMILESCCOc1ccc(CCCCN2C(=O)/C(=C\c3cc4c5c(c3)CCCN5CCC4)O/C2=N\c2ccccc2C#N)cc1
InChIInChI=1S/C35H36N4O3/c1-2-41-30-16-14-25(15-17-30)9-5-6-20-39-34(40)32(42-35(39)37-31-13-4-3-10-29(31)24-36)23-26-21-27-11-7-18-38-19-8-12-28(22-26)33(27)38/h3-4,10,13-17,21-23H,2,5-9,11-12,18-20H2,1H3/b32-23+,37-35-
InChIKeyQKGSTJHDUMUFDH-QRSZBNODSA-N
MW560.70 g/mol
LogP6.57
Rot. Bonds9

About 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile

2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile (PubChem CID 58958972) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile
PubChem CID58958972
Molecular FormulaC35H36N4O3
Molecular Weight560.70 g/mol
Exact Mass560.28
IUPAC Name2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile
SMILESCCOc1ccc(CCCCN2C(=O)/C(=C\c3cc4c5c(c3)CCCN5CCC4)O/C2=N\c2ccccc2C#N)cc1
InChIInChI=1S/C35H36N4O3/c1-2-41-30-16-14-25(15-17-30)9-5-6-20-39-34(40)32(42-35(39)37-31-13-4-3-10-29(31)24-36)23-26-21-27-11-7-18-38-19-8-12-28(22-26)33(27)38/h3-4,10,13-17,21-23H,2,5-9,11-12,18-20H2,1H3/b32-23+,37-35-
InChIKeyQKGSTJHDUMUFDH-QRSZBNODSA-N
XLogP6.57
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile (CID 58958972) is 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile is CCOc1ccc(CCCCN2C(=O)/C(=C\c3cc4c5c(c3)CCCN5CCC4)O/C2=N\c2ccccc2C#N)cc1.
What is the InChIKey of 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile?
The InChIKey is QKGSTJHDUMUFDH-QRSZBNODSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-2-41-30-16-14-25(15-17-30)9-5-6-20-39-34(40)32(42-35(39)37-31-13-4-3-10-29(31)24-36)23-26-21-27-11-7-18-38-19-8-12-28(22-26)33(27)38/h3-4,10,13-17,21-23H,2,5-9,11-12,18-20H2,1H3/b32-23+,37-35-.
What are the key properties of 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile?
2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 560.70 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[4-(4-ethoxyphenyl)butyl]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 58958972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).