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

C33H40ClN3O3 — CID 58438004

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCCNC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O3/c1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23/h8-15,17,19,22-23,33,35H,5-7,16,18,20-21H2,1-4H3/t22-,23?,33?/m1/s1
InChIKeyRMGSYAJRAGOIFI-PPFXIRLKSA-N
MW562.15 g/mol
LogP6.64
Rot. Bonds9

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 58438004) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID58438004
Molecular FormulaC33H40ClN3O3
Molecular Weight562.15 g/mol
Exact Mass561.28
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCCNC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O3/c1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23/h8-15,17,19,22-23,33,35H,5-7,16,18,20-21H2,1-4H3/t22-,23?,33?/m1/s1
InChIKeyRMGSYAJRAGOIFI-PPFXIRLKSA-N
XLogP6.64
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 58438004) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCCNC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is RMGSYAJRAGOIFI-PPFXIRLKSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23/h8-15,17,19,22-23,33,35H,5-7,16,18,20-21H2,1-4H3/t22-,23?,33?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 562.15 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 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)-6-methoxy-2-[4-[methyl(piperidin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).