5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one

C19H24N2O — CID 143637065

IUPAC5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one
SMILESC=C(/C=C(\C)Nc1cccc2c[nH]c(=O)cc12)CC(C)(C)C
InChIInChI=1S/C19H24N2O/c1-13(11-19(3,4)5)9-14(2)21-17-8-6-7-15-12-20-18(22)10-16(15)17/h6-10,12,21H,1,11H2,2-5H3,(H,20,22)/b14-9+
InChIKeyVBLHAJOMYPFJBF-NTEUORMPSA-N
MW296.41 g/mol
LogP4.84
Rot. Bonds4

About 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one

5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one (PubChem CID 143637065) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one
PubChem CID143637065
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one
SMILESC=C(/C=C(\C)Nc1cccc2c[nH]c(=O)cc12)CC(C)(C)C
InChIInChI=1S/C19H24N2O/c1-13(11-19(3,4)5)9-14(2)21-17-8-6-7-15-12-20-18(22)10-16(15)17/h6-10,12,21H,1,11H2,2-5H3,(H,20,22)/b14-9+
InChIKeyVBLHAJOMYPFJBF-NTEUORMPSA-N
XLogP4.84
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one with MolForge

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Related Compounds

dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
(Z)-4-(1H-indol-7-ylamino)pent-3-en-2-one
CID 11820554
N-(7-hydroxynaphthalen-1-yl)-2-methylprop-2-enamide;yttrium
CID 59524572
4-[(2-methyl-1H-indol-4-yl)amino]pent-3-en-2-one
CID 71834899
N-anthracen-1-yl-2,2-dimethylpropanamide
CID 54051117
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
1-[(E)-3,3-dimethylbut-1-enyl]-3-naphthalen-1-ylurea
CID 108911459
propane;N-prop-1-en-2-yl-1H-indol-4-amine
CID 143997760
2-(2H-isoindol-4-ylamino)-N-methylacetamide
CID 143421273
(E)-4-[(2-phenyl-1H-indol-4-yl)amino]pent-3-en-2-one
CID 42648038
1-ethyl-1-(2-hydroxy-2-methylpropyl)-3-naphthalen-1-ylurea
CID 79378172
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one?
The IUPAC name of 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one (CID 143637065) is 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one.
What is the SMILES notation for 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one?
The canonical SMILES for 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one is C=C(/C=C(\C)Nc1cccc2c[nH]c(=O)cc12)CC(C)(C)C.
What is the InChIKey of 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one?
The InChIKey is VBLHAJOMYPFJBF-NTEUORMPSA-N. The full InChI is InChI=1S/C19H24N2O/c1-13(11-19(3,4)5)9-14(2)21-17-8-6-7-15-12-20-18(22)10-16(15)17/h6-10,12,21H,1,11H2,2-5H3,(H,20,22)/b14-9+.
What are the key properties of 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one?
5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one has a molecular weight of 296.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one is sourced from PubChem (CID 143637065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).