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

C37H48ClN3O3 — CID 58437675

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H48ClN3O3/c1-8-24(2)44-35-23-33-28(21-34(35)43-7)22-36(42)41(37(33)27-9-13-29(38)14-10-27)32-15-11-26(12-16-32)25(3)40(6)31-19-17-30(18-20-31)39(4)5/h9-16,21,23-25,30-31,37H,8,17-20,22H2,1-7H3/t24-,25?,30?,31?,37?/m1/s1
InChIKeyBGCDTIWRARQPOE-SPDYHDMPSA-N
MW618.26 g/mol
LogP8.07
Rot. Bonds10

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437675) has the molecular formula C37H48ClN3O3 and a molecular weight of 618.26 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437675
Molecular FormulaC37H48ClN3O3
Molecular Weight618.26 g/mol
Exact Mass617.34
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H48ClN3O3/c1-8-24(2)44-35-23-33-28(21-34(35)43-7)22-36(42)41(37(33)27-9-13-29(38)14-10-27)32-15-11-26(12-16-32)25(3)40(6)31-19-17-30(18-20-31)39(4)5/h9-16,21,23-25,30-31,37H,8,17-20,22H2,1-7H3/t24-,25?,30?,31?,37?/m1/s1
InChIKeyBGCDTIWRARQPOE-SPDYHDMPSA-N
XLogP8.07
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.26
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one with MolForge

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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-[[4-(dimethylamino)cyclohexyl]-methylamino]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-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437675) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]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-[[4-(dimethylamino)cyclohexyl]-methylamino]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-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is BGCDTIWRARQPOE-SPDYHDMPSA-N. The full InChI is InChI=1S/C37H48ClN3O3/c1-8-24(2)44-35-23-33-28(21-34(35)43-7)22-36(42)41(37(33)27-9-13-29(38)14-10-27)32-15-11-26(12-16-32)25(3)40(6)31-19-17-30(18-20-31)39(4)5/h9-16,21,23-25,30-31,37H,8,17-20,22H2,1-7H3/t24-,25?,30?,31?,37?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 618.26 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 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-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).