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

C37H44ClN3O4 — CID 67390258

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-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)C3CC3)C3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H44ClN3O4/c1-5-23(2)45-33-22-31-27(20-32(33)44-4)21-34(42)41(35(31)24-8-10-28(38)11-9-24)30-14-12-29(13-15-30)40(3)36(37(43)26-6-7-26)25-16-18-39-19-17-25/h8-15,20,22-23,25-26,35-36,39H,5-7,16-19,21H2,1-4H3/t23-,35?,36?/m1/s1
InChIKeyXZYCLLNZSIAURA-AYYIRNRSSA-N
MW630.23 g/mol
LogP6.99
Rot. Bonds11

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-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-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67390258) has the molecular formula C37H44ClN3O4 and a molecular weight of 630.23 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-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-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID67390258
Molecular FormulaC37H44ClN3O4
Molecular Weight630.23 g/mol
Exact Mass629.30
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-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)C3CC3)C3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H44ClN3O4/c1-5-23(2)45-33-22-31-27(20-32(33)44-4)21-34(42)41(35(31)24-8-10-28(38)11-9-24)30-14-12-29(13-15-30)40(3)36(37(43)26-6-7-26)25-16-18-39-19-17-25/h8-15,20,22-23,25-26,35-36,39H,5-7,16-19,21H2,1-4H3/t23-,35?,36?/m1/s1
InChIKeyXZYCLLNZSIAURA-AYYIRNRSSA-N
XLogP6.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.23
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 67390258) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)C3CC3)C3CCNCC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is XZYCLLNZSIAURA-AYYIRNRSSA-N. The full InChI is InChI=1S/C37H44ClN3O4/c1-5-23(2)45-33-22-31-27(20-32(33)44-4)21-34(42)41(35(31)24-8-10-28(38)11-9-24)30-14-12-29(13-15-30)40(3)36(37(43)26-6-7-26)25-16-18-39-19-17-25/h8-15,20,22-23,25-26,35-36,39H,5-7,16-19,21H2,1-4H3/t23-,35?,36?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-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-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 630.23 g/mol, XLogP of 6.99, 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-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).