(3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile

C23H25N3O — CID 142600044

IUPAC(3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)/C(C)=C/C(=N\C)C(=O)N1CCc2ccccc2C1C
InChIInChI=1S/C23H25N3O/c1-16(15-24)10-11-17(2)18(3)14-22(25-5)23(27)26-13-12-20-8-6-7-9-21(20)19(26)4/h6-11,14,19H,1-2,12-13H2,3-5H3/b11-10-,18-14+,25-22+
InChIKeyCBOYNCDMSDMTLK-POFJPXFMSA-N
MW359.47 g/mol
LogP4.34
Rot. Bonds5

About (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile

(3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile (PubChem CID 142600044) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile.

Molecular Properties

Compound Name(3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile
PubChem CID142600044
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)/C(C)=C/C(=N\C)C(=O)N1CCc2ccccc2C1C
InChIInChI=1S/C23H25N3O/c1-16(15-24)10-11-17(2)18(3)14-22(25-5)23(27)26-13-12-20-8-6-7-9-21(20)19(26)4/h6-11,14,19H,1-2,12-13H2,3-5H3/b11-10-,18-14+,25-22+
InChIKeyCBOYNCDMSDMTLK-POFJPXFMSA-N
XLogP4.34
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile?
The IUPAC name of (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile (CID 142600044) is (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile.
What is the SMILES notation for (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile?
The canonical SMILES for (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile is C=C(C#N)/C=C\C(=C)/C(C)=C/C(=N\C)C(=O)N1CCc2ccccc2C1C.
What is the InChIKey of (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile?
The InChIKey is CBOYNCDMSDMTLK-POFJPXFMSA-N. The full InChI is InChI=1S/C23H25N3O/c1-16(15-24)10-11-17(2)18(3)14-22(25-5)23(27)26-13-12-20-8-6-7-9-21(20)19(26)4/h6-11,14,19H,1-2,12-13H2,3-5H3/b11-10-,18-14+,25-22+.
What are the key properties of (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile?
(3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile has a molecular weight of 359.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-6-methyl-9-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dimethylidene-8-methylimino-9-oxonona-3,6-dienenitrile is sourced from PubChem (CID 142600044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).