N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide

C28H29N3O4 — CID 5237891

IUPACN-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCOc1ccc(-n2c(O)c(C=NNC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-35-21-8-6-20(7-9-21)31-25(32)23-5-3-2-4-22(23)24(26(31)33)16-29-30-27(34)28-13-17-10-18(14-28)12-19(11-17)15-28/h2-9,16-19,33H,10-15H2,1H3,(H,30,34)
InChIKeyLPDISRHODCSUGB-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.37
Rot. Bonds5

About N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide

N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide (PubChem CID 5237891) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
PubChem CID5237891
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCOc1ccc(-n2c(O)c(C=NNC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-35-21-8-6-20(7-9-21)31-25(32)23-5-3-2-4-22(23)24(26(31)33)16-29-30-27(34)28-13-17-10-18(14-28)12-19(11-17)15-28/h2-9,16-19,33H,10-15H2,1H3,(H,30,34)
InChIKeyLPDISRHODCSUGB-UHFFFAOYSA-N
XLogP4.37
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.37
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

2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 135678655
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135691196
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719
N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 135411409
N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135781922
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 135851423
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
CID 135555649
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781920
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide (CID 5237891) is N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide is COc1ccc(-n2c(O)c(C=NNC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide?
The InChIKey is LPDISRHODCSUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-35-21-8-6-20(7-9-21)31-25(32)23-5-3-2-4-22(23)24(26(31)33)16-29-30-27(34)28-13-17-10-18(14-28)12-19(11-17)15-28/h2-9,16-19,33H,10-15H2,1H3,(H,30,34).
What are the key properties of N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide?
N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 5237891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).