(E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide

C24H28N4O3 — CID 129072510

IUPAC(E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide
SMILESC=N/C=N/C=C(\C)C(=O)Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H28N4O3/c1-18(13-26-17-25-2)24(30)27-21-8-5-9-23(12-21)31-16-22(29)15-28-11-10-19-6-3-4-7-20(19)14-28/h3-9,12-13,17,22,29H,2,10-11,14-16H2,1H3,(H,27,30)/b18-13+,26-17+
InChIKeyOYPXRLTUHUPIMX-NDRXOFELSA-N
MW420.51 g/mol
LogP3.06
Rot. Bonds9

About (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide

(E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide (PubChem CID 129072510) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide
PubChem CID129072510
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide
SMILESC=N/C=N/C=C(\C)C(=O)Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H28N4O3/c1-18(13-26-17-25-2)24(30)27-21-8-5-9-23(12-21)31-16-22(29)15-28-11-10-19-6-3-4-7-20(19)14-28/h3-9,12-13,17,22,29H,2,10-11,14-16H2,1H3,(H,27,30)/b18-13+,26-17+
InChIKeyOYPXRLTUHUPIMX-NDRXOFELSA-N
XLogP3.06
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide
CID 90335187
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide?
The IUPAC name of (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide (CID 129072510) is (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide is C=N/C=N/C=C(\C)C(=O)Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide?
The InChIKey is OYPXRLTUHUPIMX-NDRXOFELSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-18(13-26-17-25-2)24(30)27-21-8-5-9-23(12-21)31-16-22(29)15-28-11-10-19-6-3-4-7-20(19)14-28/h3-9,12-13,17,22,29H,2,10-11,14-16H2,1H3,(H,27,30)/b18-13+,26-17+.
What are the key properties of (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide?
(E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide is sourced from PubChem (CID 129072510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).