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

C25H30N2O3 — CID 90937622

IUPAC3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)NCC(C)C)c1)=NC(C)(C)C2
InChIInChI=1S/C25H30N2O3/c1-16(2)15-26-24(29)18-8-6-7-17(11-18)23(28)13-22-21-12-20(30-5)10-9-19(21)14-25(3,4)27-22/h6-12,16H,13-15H2,1-5H3,(H,26,29)
InChIKeyYXOWETBCOLDUGU-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.48
Rot. Bonds7

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

3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide (PubChem CID 90937622) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide
PubChem CID90937622
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)NCC(C)C)c1)=NC(C)(C)C2
InChIInChI=1S/C25H30N2O3/c1-16(2)15-26-24(29)18-8-6-7-17(11-18)23(28)13-22-21-12-20(30-5)10-9-19(21)14-25(3,4)27-22/h6-12,16H,13-15H2,1-5H3,(H,26,29)
InChIKeyYXOWETBCOLDUGU-UHFFFAOYSA-N
XLogP4.48
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
CID 91047086
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone
CID 91478687
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide (CID 90937622) is 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide is COc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)NCC(C)C)c1)=NC(C)(C)C2.
What is the InChIKey of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide?
The InChIKey is YXOWETBCOLDUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-16(2)15-26-24(29)18-8-6-7-17(11-18)23(28)13-22-21-12-20(30-5)10-9-19(21)14-25(3,4)27-22/h6-12,16H,13-15H2,1-5H3,(H,26,29).
What are the key properties of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide?
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide has a molecular weight of 406.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 90937622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).