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

C29H30N2O4 — CID 91027700

IUPACN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-29(2)18-21-9-14-24(35-4)16-25(21)26(31-29)17-27(32)20-7-10-22(11-8-20)30-28(33)15-19-5-12-23(34-3)13-6-19/h5-14,16H,15,17-18H2,1-4H3,(H,30,33)
InChIKeyKOTZFCDGXUIBRV-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.28
Rot. Bonds8

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

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 91027700) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
PubChem CID91027700
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-29(2)18-21-9-14-24(35-4)16-25(21)26(31-29)17-27(32)20-7-10-22(11-8-20)30-28(33)15-19-5-12-23(34-3)13-6-19/h5-14,16H,15,17-18H2,1-4H3,(H,30,33)
InChIKeyKOTZFCDGXUIBRV-UHFFFAOYSA-N
XLogP5.28
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
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
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
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
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide (CID 91027700) is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1.
What is the InChIKey of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is KOTZFCDGXUIBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-29(2)18-21-9-14-24(35-4)16-25(21)26(31-29)17-27(32)20-7-10-22(11-8-20)30-28(33)15-19-5-12-23(34-3)13-6-19/h5-14,16H,15,17-18H2,1-4H3,(H,30,33).
What are the key properties of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide?
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 470.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 91027700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).