2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

C27H23Cl3N2O3 — CID 91445722

IUPAC2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)c1)=NC(C)(C)C2
InChIInChI=1S/C27H23Cl3N2O3/c1-27(2)14-16-7-8-19(35-3)12-20(16)23(32-27)13-24(33)15-5-4-6-18(9-15)31-26(34)25-21(29)10-17(28)11-22(25)30/h4-12H,13-14H2,1-3H3,(H,31,34)
InChIKeyCZEZHVKBUZUQSI-UHFFFAOYSA-N
MW529.85 g/mol
LogP7.30
Rot. Bonds6

About 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (PubChem CID 91445722) has the molecular formula C27H23Cl3N2O3 and a molecular weight of 529.85 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
PubChem CID91445722
Molecular FormulaC27H23Cl3N2O3
Molecular Weight529.85 g/mol
Exact Mass528.08
IUPAC Name2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)c1)=NC(C)(C)C2
InChIInChI=1S/C27H23Cl3N2O3/c1-27(2)14-16-7-8-19(35-3)12-20(16)23(32-27)13-24(33)15-5-4-6-18(9-15)31-26(34)25-21(29)10-17(28)11-22(25)30/h4-12H,13-14H2,1-3H3,(H,31,34)
InChIKeyCZEZHVKBUZUQSI-UHFFFAOYSA-N
XLogP7.30
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 91505227
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
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
CID 91297176
2-(4-chlorophenoxy)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]pyridine-3-carboxamide
CID 91347149
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
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
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 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The IUPAC name of 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (CID 91445722) is 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.
What is the SMILES notation for 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The canonical SMILES for 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)c1)=NC(C)(C)C2.
What is the InChIKey of 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The InChIKey is CZEZHVKBUZUQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N2O3/c1-27(2)14-16-7-8-19(35-3)12-20(16)23(32-27)13-24(33)15-5-4-6-18(9-15)31-26(34)25-21(29)10-17(28)11-22(25)30/h4-12H,13-14H2,1-3H3,(H,31,34).
What are the key properties of 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 529.85 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 91445722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).