7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C31H35ClN2O3 — CID 67389763

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NCC3CCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C31H35ClN2O3/c1-4-20(2)37-29-18-27-23(16-28(29)36-3)17-30(35)34(31(27)22-8-10-24(32)11-9-22)26-14-12-25(13-15-26)33-19-21-6-5-7-21/h8-16,18,20-21,31,33H,4-7,17,19H2,1-3H3/t20-,31?/m1/s1
InChIKeyZBIOTBHLSUEBAN-DXHYANOHSA-N
MW519.09 g/mol
LogP7.42
Rot. Bonds9

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67389763) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID67389763
Molecular FormulaC31H35ClN2O3
Molecular Weight519.09 g/mol
Exact Mass518.23
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NCC3CCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C31H35ClN2O3/c1-4-20(2)37-29-18-27-23(16-28(29)36-3)17-30(35)34(31(27)22-8-10-24(32)11-9-22)26-14-12-25(13-15-26)33-19-21-6-5-7-21/h8-16,18,20-21,31,33H,4-7,17,19H2,1-3H3/t20-,31?/m1/s1
InChIKeyZBIOTBHLSUEBAN-DXHYANOHSA-N
XLogP7.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Nvp-cgm097
CID 53240420
N-{[1-(4-chlorophenyl)piperidin-4-yl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11157065
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide
CID 11260802
(1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 155539377
1,2-bis(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3(2H)-one
CID 3333234
6,7-diethoxy-1,2-diphenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 4371557
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 53262603
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437598
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437650
2-[4-[(4-aminocyclohexyl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438092
N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
CID 58438175
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438199

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 67389763) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NCC3CCC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is ZBIOTBHLSUEBAN-DXHYANOHSA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-4-20(2)37-29-18-27-23(16-28(29)36-3)17-30(35)34(31(27)22-8-10-24(32)11-9-22)26-14-12-25(13-15-26)33-19-21-6-5-7-21/h8-16,18,20-21,31,33H,4-7,17,19H2,1-3H3/t20-,31?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 519.09 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67389763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).