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

C26H25N3O3 — CID 91057585

IUPAC3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)Nc3cccnc3)c1)=NC(C)(C)C2
InChIInChI=1S/C26H25N3O3/c1-26(2)15-19-9-10-21(32-3)13-22(19)23(29-26)14-24(30)17-6-4-7-18(12-17)25(31)28-20-8-5-11-27-16-20/h4-13,16H,14-15H2,1-3H3,(H,28,31)
InChIKeyCBACJMWVOJWGGH-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.74
Rot. Bonds6

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

3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide (PubChem CID 91057585) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
PubChem CID91057585
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)Nc3cccnc3)c1)=NC(C)(C)C2
InChIInChI=1S/C26H25N3O3/c1-26(2)15-19-9-10-21(32-3)13-22(19)23(29-26)14-24(30)17-6-4-7-18(12-17)25(31)28-20-8-5-11-27-16-20/h4-13,16H,14-15H2,1-3H3,(H,28,31)
InChIKeyCBACJMWVOJWGGH-UHFFFAOYSA-N
XLogP4.74
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methylbenzamide
CID 91565229
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 91606061
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
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-chlorophenoxy)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]pyridine-3-carboxamide
CID 91347149
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide
CID 90937622
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
CID 91047086
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide (CID 91057585) is 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide is COc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)Nc3cccnc3)c1)=NC(C)(C)C2.
What is the InChIKey of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide?
The InChIKey is CBACJMWVOJWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-26(2)15-19-9-10-21(32-3)13-22(19)23(29-26)14-24(30)17-6-4-7-18(12-17)25(31)28-20-8-5-11-27-16-20/h4-13,16H,14-15H2,1-3H3,(H,28,31).
What are the key properties of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide?
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide has a molecular weight of 427.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-3-ylbenzamide is sourced from PubChem (CID 91057585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).