4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide

C24H27ClN2O3 — CID 91104196

IUPAC4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)CCCCl)cc1)=NC(C)(C)C2
InChIInChI=1S/C24H27ClN2O3/c1-24(2)15-17-8-11-19(30-3)13-20(17)21(27-24)14-22(28)16-6-9-18(10-7-16)26-23(29)5-4-12-25/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,29)
InChIKeyQKSXNYYCYLYNSW-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.05
Rot. Bonds8

About 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide

4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide (PubChem CID 91104196) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
PubChem CID91104196
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)CCCCl)cc1)=NC(C)(C)C2
InChIInChI=1S/C24H27ClN2O3/c1-24(2)15-17-8-11-19(30-3)13-20(17)21(27-24)14-22(28)16-6-9-18(10-7-16)26-23(29)5-4-12-25/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,29)
InChIKeyQKSXNYYCYLYNSW-UHFFFAOYSA-N
XLogP5.05
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide with MolForge

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Related Compounds

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide
CID 91303616
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
CID 91078060
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide
CID 90723525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide?
The IUPAC name of 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide (CID 91104196) is 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide.
What is the SMILES notation for 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide?
The canonical SMILES for 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide is COc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)CCCCl)cc1)=NC(C)(C)C2.
What is the InChIKey of 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide?
The InChIKey is QKSXNYYCYLYNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-24(2)15-17-8-11-19(30-3)13-20(17)21(27-24)14-22(28)16-6-9-18(10-7-16)26-23(29)5-4-12-25/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,29).
What are the key properties of 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide?
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide has a molecular weight of 426.94 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide is sourced from PubChem (CID 91104196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).