N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide

C24H25N3O3 — CID 87236076

IUPACN-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide
SMILESCOC1C=C2C(=CN(C)C(CCN(C#N)C(=O)C3CC3)=C2c2ccccc2)CC1=O
InChIInChI=1S/C24H25N3O3/c1-26-14-18-12-21(28)22(30-2)13-19(18)23(16-6-4-3-5-7-16)20(26)10-11-27(15-25)24(29)17-8-9-17/h3-7,13-14,17,22H,8-12H2,1-2H3
InChIKeyVJRKKQBHXHGKJA-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.25
Rot. Bonds6

About N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide

N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide (PubChem CID 87236076) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide
PubChem CID87236076
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide
SMILESCOC1C=C2C(=CN(C)C(CCN(C#N)C(=O)C3CC3)=C2c2ccccc2)CC1=O
InChIInChI=1S/C24H25N3O3/c1-26-14-18-12-21(28)22(30-2)13-19(18)23(16-6-4-3-5-7-16)20(26)10-11-27(15-25)24(29)17-8-9-17/h3-7,13-14,17,22H,8-12H2,1-2H3
InChIKeyVJRKKQBHXHGKJA-UHFFFAOYSA-N
XLogP3.25
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide?
The IUPAC name of N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide (CID 87236076) is N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide is COC1C=C2C(=CN(C)C(CCN(C#N)C(=O)C3CC3)=C2c2ccccc2)CC1=O.
What is the InChIKey of N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide?
The InChIKey is VJRKKQBHXHGKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-26-14-18-12-21(28)22(30-2)13-19(18)23(16-6-4-3-5-7-16)20(26)10-11-27(15-25)24(29)17-8-9-17/h3-7,13-14,17,22H,8-12H2,1-2H3.
What are the key properties of N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide?
N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide has a molecular weight of 403.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-[2-(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 87236076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).