3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide

C22H23N3O4 — CID 3716863

IUPAC3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide
SMILESCOc1cc(C=NNC(=O)C(=O)C=C2NC(C)(C)Cc3ccccc32)ccc1O
InChIInChI=1S/C22H23N3O4/c1-22(2)12-15-6-4-5-7-16(15)17(24-22)11-19(27)21(28)25-23-13-14-8-9-18(26)20(10-14)29-3/h4-11,13,24,26H,12H2,1-3H3,(H,25,28)
InChIKeyPYIBPUDFYSTBLA-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.39
Rot. Bonds5

About 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide

3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide (PubChem CID 3716863) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide
PubChem CID3716863
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide
SMILESCOc1cc(C=NNC(=O)C(=O)C=C2NC(C)(C)Cc3ccccc32)ccc1O
InChIInChI=1S/C22H23N3O4/c1-22(2)12-15-6-4-5-7-16(15)17(24-22)11-19(27)21(28)25-23-13-14-8-9-18(26)20(10-14)29-3/h4-11,13,24,26H,12H2,1-3H3,(H,25,28)
InChIKeyPYIBPUDFYSTBLA-UHFFFAOYSA-N
XLogP2.39
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
CID 6877710
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460
N-(2-ethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136864574
4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135446581
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135679569
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 2828053

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide?
The IUPAC name of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide (CID 3716863) is 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide.
What is the SMILES notation for 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide?
The canonical SMILES for 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide is COc1cc(C=NNC(=O)C(=O)C=C2NC(C)(C)Cc3ccccc32)ccc1O.
What is the InChIKey of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide?
The InChIKey is PYIBPUDFYSTBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2)12-15-6-4-5-7-16(15)17(24-22)11-19(27)21(28)25-23-13-14-8-9-18(26)20(10-14)29-3/h4-11,13,24,26H,12H2,1-3H3,(H,25,28).
What are the key properties of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide?
3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide has a molecular weight of 393.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide is sourced from PubChem (CID 3716863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).