4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide

C33H32ClN3O4 — CID 58437840

IUPAC4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)c3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H32ClN3O4/c1-5-21(2)41-30-20-28-24(18-29(30)40-4)19-31(38)37(32(28)22-6-10-25(34)11-7-22)27-12-8-23(9-13-27)33(39)36(3)26-14-16-35-17-15-26/h6-18,20-21,32H,5,19H2,1-4H3/t21-,32?/m1/s1
InChIKeyRBLIIYLWBPXMKY-LFDVRYLKSA-N
MW570.09 g/mol
LogP6.88
Rot. Bonds8

About 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide

4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide (PubChem CID 58437840) has the molecular formula C33H32ClN3O4 and a molecular weight of 570.09 g/mol. Its IUPAC name is 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide
PubChem CID58437840
Molecular FormulaC33H32ClN3O4
Molecular Weight570.09 g/mol
Exact Mass569.21
IUPAC Name4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)c3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H32ClN3O4/c1-5-21(2)41-30-20-28-24(18-29(30)40-4)19-31(38)37(32(28)22-6-10-25(34)11-7-22)27-12-8-23(9-13-27)33(39)36(3)26-14-16-35-17-15-26/h6-18,20-21,32H,5,19H2,1-4H3/t21-,32?/m1/s1
InChIKeyRBLIIYLWBPXMKY-LFDVRYLKSA-N
XLogP6.88
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide with MolForge

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Related Compounds

3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-YL)methyl]benzamide
CID 6420136
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 10185372
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 11466687
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-ethoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11752638
3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052325
3-[2-(2,4-dichlorophenyl)ethoxy]-4-(propan-2-yloxy)-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052392
3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396258
(S)-7-((R)-Sec-Butoxy)-1-(4-Chlorophenyl)-6-Methoxy-2-(4-(Methyl(Pyridin-4-Ylmethyl)amino)phenyl)-1,2-Dihydroisoquinolin-3(4h)-One
CID 58437867
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-2-ylmethyl)piperazine
CID 11237358
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-4-yl)piperazine
CID 11329232
3-Oxybenzamide 82
CID 11386766
3-Oxybenzamide 80
CID 11443953

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide (CID 58437840) is 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)c3ccncc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide?
The InChIKey is RBLIIYLWBPXMKY-LFDVRYLKSA-N. The full InChI is InChI=1S/C33H32ClN3O4/c1-5-21(2)41-30-20-28-24(18-29(30)40-4)19-31(38)37(32(28)22-6-10-25(34)11-7-22)27-12-8-23(9-13-27)33(39)36(3)26-14-16-35-17-15-26/h6-18,20-21,32H,5,19H2,1-4H3/t21-,32?/m1/s1.
What are the key properties of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide?
4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide has a molecular weight of 570.09 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 58437840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).