7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C38H46ClN3O4 — CID 67390681

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C(C(=O)C3CCC3)C3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H46ClN3O4/c1-5-24(2)46-34-23-32-28(21-33(34)45-4)22-35(43)42(36(32)25-9-11-29(39)12-10-25)31-15-13-30(14-16-31)41(3)37(26-17-19-40-20-18-26)38(44)27-7-6-8-27/h9-16,21,23-24,26-27,36-37,40H,5-8,17-20,22H2,1-4H3/t24-,36?,37?/m1/s1
InChIKeyURJJQOLXHQJBBW-VMRSDTFWSA-N
MW644.26 g/mol
LogP7.38
Rot. Bonds11

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67390681) has the molecular formula C38H46ClN3O4 and a molecular weight of 644.26 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID67390681
Molecular FormulaC38H46ClN3O4
Molecular Weight644.26 g/mol
Exact Mass643.32
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C(C(=O)C3CCC3)C3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H46ClN3O4/c1-5-24(2)46-34-23-32-28(21-33(34)45-4)22-35(43)42(36(32)25-9-11-29(39)12-10-25)31-15-13-30(14-16-31)41(3)37(26-17-19-40-20-18-26)38(44)27-7-6-8-27/h9-16,21,23-24,26-27,36-37,40H,5-8,17-20,22H2,1-4H3/t24-,36?,37?/m1/s1
InChIKeyURJJQOLXHQJBBW-VMRSDTFWSA-N
XLogP7.38
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.26
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]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-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 67390681) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]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-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C(C(=O)C3CCC3)C3CCNCC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is URJJQOLXHQJBBW-VMRSDTFWSA-N. The full InChI is InChI=1S/C38H46ClN3O4/c1-5-24(2)46-34-23-32-28(21-33(34)45-4)22-35(43)42(36(32)25-9-11-29(39)12-10-25)31-15-13-30(14-16-31)41(3)37(26-17-19-40-20-18-26)38(44)27-7-6-8-27/h9-16,21,23-24,26-27,36-37,40H,5-8,17-20,22H2,1-4H3/t24-,36?,37?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 644.26 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclobutyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).