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

C30H35ClN2O4 — CID 58437679

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NCCO)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C30H35ClN2O4/c1-5-19(2)37-28-18-26-23(16-27(28)36-4)17-29(35)33(30(26)22-6-10-24(31)11-7-22)25-12-8-21(9-13-25)20(3)32-14-15-34/h6-13,16,18-20,30,32,34H,5,14-15,17H2,1-4H3/t19-,20?,30?/m1/s1
InChIKeyCBPZHHMILPQZCN-BYIWRISSSA-N
MW523.07 g/mol
LogP5.85
Rot. Bonds10

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437679) has the molecular formula C30H35ClN2O4 and a molecular weight of 523.07 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437679
Molecular FormulaC30H35ClN2O4
Molecular Weight523.07 g/mol
Exact Mass522.23
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NCCO)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C30H35ClN2O4/c1-5-19(2)37-28-18-26-23(16-27(28)36-4)17-29(35)33(30(26)22-6-10-24(31)11-7-22)25-12-8-21(9-13-25)20(3)32-14-15-34/h6-13,16,18-20,30,32,34H,5,14-15,17H2,1-4H3/t19-,20?,30?/m1/s1
InChIKeyCBPZHHMILPQZCN-BYIWRISSSA-N
XLogP5.85
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.07
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437679) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]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-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NCCO)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is CBPZHHMILPQZCN-BYIWRISSSA-N. The full InChI is InChI=1S/C30H35ClN2O4/c1-5-19(2)37-28-18-26-23(16-27(28)36-4)17-29(35)33(30(26)22-6-10-24(31)11-7-22)25-12-8-21(9-13-25)20(3)32-14-15-34/h6-13,16,18-20,30,32,34H,5,14-15,17H2,1-4H3/t19-,20?,30?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 523.07 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).