(2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane

C41H90N2O2 — CID 157227897

IUPAC(2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N#C/C(=C/c1cc2c3c(c1)CCCN3CCC2)C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C25H26N2O2.16CH4/c26-17-22(24(29)7-1-4-18-8-10-23(28)11-9-18)16-19-14-20-5-2-12-27-13-3-6-21(15-19)25(20)27;;;;;;;;;;;;;;;;/h8-11,14-16,28H,1-7,12-13H2;16*1H4/b22-16-;;;;;;;;;;;;;;;;
InChIKeyATTHPTHHARCWOJ-PAEXPTSRSA-N
MW643.18 g/mol
LogP14.77
Rot. Bonds6

About (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane

(2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane (PubChem CID 157227897) has the molecular formula C41H90N2O2 and a molecular weight of 643.18 g/mol. Its IUPAC name is (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane.

Molecular Properties

Compound Name(2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane
PubChem CID157227897
Molecular FormulaC41H90N2O2
Molecular Weight643.18 g/mol
Exact Mass642.70
IUPAC Name(2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N#C/C(=C/c1cc2c3c(c1)CCCN3CCC2)C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C25H26N2O2.16CH4/c26-17-22(24(29)7-1-4-18-8-10-23(28)11-9-18)16-19-14-20-5-2-12-27-13-3-6-21(15-19)25(20)27;;;;;;;;;;;;;;;;/h8-11,14-16,28H,1-7,12-13H2;16*1H4/b22-16-;;;;;;;;;;;;;;;;
InChIKeyATTHPTHHARCWOJ-PAEXPTSRSA-N
XLogP14.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 514.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane?
The IUPAC name of (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane (CID 157227897) is (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane.
What is the SMILES notation for (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane?
The canonical SMILES for (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N#C/C(=C/c1cc2c3c(c1)CCCN3CCC2)C(=O)CCCc1ccc(O)cc1.
What is the InChIKey of (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane?
The InChIKey is ATTHPTHHARCWOJ-PAEXPTSRSA-N. The full InChI is InChI=1S/C25H26N2O2.16CH4/c26-17-22(24(29)7-1-4-18-8-10-23(28)11-9-18)16-19-14-20-5-2-12-27-13-3-6-21(15-19)25(20)27;;;;;;;;;;;;;;;;/h8-11,14-16,28H,1-7,12-13H2;16*1H4/b22-16-;;;;;;;;;;;;;;;;.
What are the key properties of (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane?
(2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane has a molecular weight of 643.18 g/mol, XLogP of 14.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane is sourced from PubChem (CID 157227897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).