(3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile

C22H28N4 — CID 88905231

IUPAC(3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C=C(/C)C1=CC2(C)C(=CNCC2C)C(NC2CNC2)=C1
InChIInChI=1S/C22H28N4/c1-15(10-23)6-5-7-16(2)18-8-21(26-19-12-25-13-19)20-14-24-11-17(3)22(20,4)9-18/h5-9,14,17,19,24-26H,1,11-13H2,2-4H3/b6-5-,16-7+
InChIKeyLGYBUOSNZQJLSD-DKPKDLPHSA-N
MW348.49 g/mol
LogP3.08
Rot. Bonds5

About (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile

(3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile (PubChem CID 88905231) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile
PubChem CID88905231
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name(3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C=C(/C)C1=CC2(C)C(=CNCC2C)C(NC2CNC2)=C1
InChIInChI=1S/C22H28N4/c1-15(10-23)6-5-7-16(2)18-8-21(26-19-12-25-13-19)20-14-24-11-17(3)22(20,4)9-18/h5-9,14,17,19,24-26H,1,11-13H2,2-4H3/b6-5-,16-7+
InChIKeyLGYBUOSNZQJLSD-DKPKDLPHSA-N
XLogP3.08
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[3-(Dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 2323399
3-[8-(Azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 70903802
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-1,2,3,4-tetrahydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
CID 89085411
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-1,2,3,4-tetrahydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
CID 89085435
3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085513

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile (CID 88905231) is (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C\C=C(/C)C1=CC2(C)C(=CNCC2C)C(NC2CNC2)=C1.
What is the InChIKey of (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is LGYBUOSNZQJLSD-DKPKDLPHSA-N. The full InChI is InChI=1S/C22H28N4/c1-15(10-23)6-5-7-16(2)18-8-21(26-19-12-25-13-19)20-14-24-11-17(3)22(20,4)9-18/h5-9,14,17,19,24-26H,1,11-13H2,2-4H3/b6-5-,16-7+.
What are the key properties of (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile?
(3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 348.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 88905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).