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

C29H30N2O4 — CID 91407955

IUPAC4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-5-35-23-13-8-20(9-14-23)28(33)30-22-11-6-19(7-12-22)27(32)17-26-25-16-24(34-4)15-10-21(25)18-29(2,3)31-26/h6-16H,5,17-18H2,1-4H3,(H,30,33)
InChIKeyNOVTXTBZSPEDMR-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.74
Rot. Bonds8

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

4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (PubChem CID 91407955) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
PubChem CID91407955
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-5-35-23-13-8-20(9-14-23)28(33)30-22-11-6-19(7-12-22)27(32)17-26-25-16-24(34-4)15-10-21(25)18-29(2,3)31-26/h6-16H,5,17-18H2,1-4H3,(H,30,33)
InChIKeyNOVTXTBZSPEDMR-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2-(4-methoxyphenyl)acetamide
CID 91027700
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
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
CID 91078060
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91143502
N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91411944
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The IUPAC name of 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (CID 91407955) is 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The InChIKey is NOVTXTBZSPEDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-5-35-23-13-8-20(9-14-23)28(33)30-22-11-6-19(7-12-22)27(32)17-26-25-16-24(34-4)15-10-21(25)18-29(2,3)31-26/h6-16H,5,17-18H2,1-4H3,(H,30,33).
What are the key properties of 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 470.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 91407955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).