(2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile

C26H18N2O — CID 144925119

IUPAC(2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile
SMILESC/C(C#N)=C\C(=C/N)c1cc2oc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C26H18N2O/c1-16(14-27)12-18(15-28)22-13-24-26(21-9-5-4-8-20(21)22)25-19-7-3-2-6-17(19)10-11-23(25)29-24/h2-13,15H,28H2,1H3/b16-12+,18-15+
InChIKeyCKJTWVSOLFMHLH-GBHPYOBUSA-N
MW374.44 g/mol
LogP6.66
Rot. Bonds2

About (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile

(2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile (PubChem CID 144925119) has the molecular formula C26H18N2O and a molecular weight of 374.44 g/mol. Its IUPAC name is (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile
PubChem CID144925119
Molecular FormulaC26H18N2O
Molecular Weight374.44 g/mol
Exact Mass374.14
IUPAC Name(2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile
SMILESC/C(C#N)=C\C(=C/N)c1cc2oc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C26H18N2O/c1-16(14-27)12-18(15-28)22-13-24-26(21-9-5-4-8-20(21)22)25-19-7-3-2-6-17(19)10-11-23(25)29-24/h2-13,15H,28H2,1H3/b16-12+,18-15+
InChIKeyCKJTWVSOLFMHLH-GBHPYOBUSA-N
XLogP6.66
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile with MolForge

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Related Compounds

9-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166918306
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
CID 176729847
4-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]pyridine-2-carbonitrile
CID 118397235
22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 178088617
14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-11-amine
CID 175749533
11-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
CID 164966033
(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile
CID 18339198
(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile
CID 144925399
4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile
CID 118397204
5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397208
9-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487924
(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine
CID 144924949

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile (CID 144925119) is (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile is C/C(C#N)=C\C(=C/N)c1cc2oc3ccc4ccccc4c3c2c2ccccc12.
What is the InChIKey of (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile?
The InChIKey is CKJTWVSOLFMHLH-GBHPYOBUSA-N. The full InChI is InChI=1S/C26H18N2O/c1-16(14-27)12-18(15-28)22-13-24-26(21-9-5-4-8-20(21)22)25-19-7-3-2-6-17(19)10-11-23(25)29-24/h2-13,15H,28H2,1H3/b16-12+,18-15+.
What are the key properties of (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile?
(2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile has a molecular weight of 374.44 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile is sourced from PubChem (CID 144925119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).