2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

C29H31N3O4 — CID 135678655

IUPAC2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCOc1ccc(-n2c(O)c(/C=N/NC(=O)CC34CC5CC(CC(C5)C3)C4)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H31N3O4/c1-36-22-8-6-21(7-9-22)32-27(34)24-5-3-2-4-23(24)25(28(32)35)17-30-31-26(33)16-29-13-18-10-19(14-29)12-20(11-18)15-29/h2-9,17-20,35H,10-16H2,1H3,(H,31,33)/b30-17+
InChIKeyRUSIMEZIJOUAAK-OCSSWDANSA-N
MW485.58 g/mol
LogP4.76
Rot. Bonds6

About 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (PubChem CID 135678655) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
PubChem CID135678655
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCOc1ccc(-n2c(O)c(/C=N/NC(=O)CC34CC5CC(CC(C5)C3)C4)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H31N3O4/c1-36-22-8-6-21(7-9-22)32-27(34)24-5-3-2-4-23(24)25(28(32)35)17-30-31-26(33)16-29-13-18-10-19(14-29)12-20(11-18)15-29/h2-9,17-20,35H,10-16H2,1H3,(H,31,33)/b30-17+
InChIKeyRUSIMEZIJOUAAK-OCSSWDANSA-N
XLogP4.76
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
CID 5237891
N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 135411409
N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
CID 135555649
2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 137269223
2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2535688
2-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 9122763
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2542666
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
2-(1-adamantyl)-N-[(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 3309267
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135691196
2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide
CID 9474937

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (CID 135678655) is 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is COc1ccc(-n2c(O)c(/C=N/NC(=O)CC34CC5CC(CC(C5)C3)C4)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The InChIKey is RUSIMEZIJOUAAK-OCSSWDANSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-36-22-8-6-21(7-9-22)32-27(34)24-5-3-2-4-23(24)25(28(32)35)17-30-31-26(33)16-29-13-18-10-19(14-29)12-20(11-18)15-29/h2-9,17-20,35H,10-16H2,1H3,(H,31,33)/b30-17+.
What are the key properties of 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide has a molecular weight of 485.58 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 135678655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).