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

C26H32N2O3 — CID 90962626

IUPACN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1ccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)cc1
InChIInChI=1S/C26H32N2O3/c1-6-7-17(2)25(30)27-20-11-8-18(9-12-20)24(29)15-23-22-14-21(31-5)13-10-19(22)16-26(3,4)28-23/h8-14,17H,6-7,15-16H2,1-5H3,(H,27,30)
InChIKeyZKRZXKGDQUFQSU-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.47
Rot. Bonds8

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

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide (PubChem CID 90962626) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide.

Molecular Properties

Compound NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
PubChem CID90962626
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1ccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)cc1
InChIInChI=1S/C26H32N2O3/c1-6-7-17(2)25(30)27-20-11-8-18(9-12-20)24(29)15-23-22-14-21(31-5)13-10-19(22)16-26(3,4)28-23/h8-14,17H,6-7,15-16H2,1-5H3,(H,27,30)
InChIKeyZKRZXKGDQUFQSU-UHFFFAOYSA-N
XLogP5.47
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
CID 91078060
N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91411944
1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91422482

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide?
The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide (CID 90962626) is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide.
What is the SMILES notation for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide?
The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide is CCCC(C)C(=O)Nc1ccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)cc1.
What is the InChIKey of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide?
The InChIKey is ZKRZXKGDQUFQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-6-7-17(2)25(30)27-20-11-8-18(9-12-20)24(29)15-23-22-14-21(31-5)13-10-19(22)16-26(3,4)28-23/h8-14,17H,6-7,15-16H2,1-5H3,(H,27,30).
What are the key properties of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide?
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide has a molecular weight of 420.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide is sourced from PubChem (CID 90962626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).