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

C28H29N3O3 — CID 135691196

IUPACN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H29N3O3/c32-25-23-9-5-4-8-22(23)24(26(33)31(25)17-18-6-2-1-3-7-18)16-29-30-27(34)28-13-19-10-20(14-28)12-21(11-19)15-28/h1-9,16,19-21,33H,10-15,17H2,(H,30,34)/b29-16+
InChIKeySFTYGGYWLBMLHD-MUFRIFMGSA-N
MW455.56 g/mol
LogP4.42
Rot. Bonds5

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

N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide (PubChem CID 135691196) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
PubChem CID135691196
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H29N3O3/c32-25-23-9-5-4-8-22(23)24(26(33)31(25)17-18-6-2-1-3-7-18)16-29-30-27(34)28-13-19-10-20(14-28)12-21(11-19)15-28/h1-9,16,19-21,33H,10-15,17H2,(H,30,34)/b29-16+
InChIKeySFTYGGYWLBMLHD-MUFRIFMGSA-N
XLogP4.42
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide
CID 135609338
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide
CID 135519928
(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 135851423
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719
N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135781922
N-[(E)-[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135608165
N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 136575523
N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide
CID 4683119
2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 135678655
N-[(Z)-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781921

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide (CID 135691196) is N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide is O=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is SFTYGGYWLBMLHD-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-25-23-9-5-4-8-22(23)24(26(33)31(25)17-18-6-2-1-3-7-18)16-29-30-27(34)28-13-19-10-20(14-28)12-21(11-19)15-28/h1-9,16,19-21,33H,10-15,17H2,(H,30,34)/b29-16+.
What are the key properties of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide?
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 135691196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).