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

C33H34ClN3O3 — CID 67391743

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(C)c3cccnc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClN3O3/c1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)23-8-10-26(34)11-9-23)28-14-12-27(13-15-28)36-22(3)24-7-6-16-35-20-24/h6-17,19-22,33,36H,5,18H2,1-4H3/t21-,22?,33?/m1/s1
InChIKeyDTHOGKPDLHSHRC-KGUSEGQSSA-N
MW556.11 g/mol
LogP7.77
Rot. Bonds9

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67391743) has the molecular formula C33H34ClN3O3 and a molecular weight of 556.11 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID67391743
Molecular FormulaC33H34ClN3O3
Molecular Weight556.11 g/mol
Exact Mass555.23
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(C)c3cccnc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClN3O3/c1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)23-8-10-26(34)11-9-23)28-14-12-27(13-15-28)36-22(3)24-7-6-16-35-20-24/h6-17,19-22,33,36H,5,18H2,1-4H3/t21-,22?,33?/m1/s1
InChIKeyDTHOGKPDLHSHRC-KGUSEGQSSA-N
XLogP7.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-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)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one (CID 67391743) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)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-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(C)c3cccnc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is DTHOGKPDLHSHRC-KGUSEGQSSA-N. The full InChI is InChI=1S/C33H34ClN3O3/c1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)23-8-10-26(34)11-9-23)28-14-12-27(13-15-28)36-22(3)24-7-6-16-35-20-24/h6-17,19-22,33,36H,5,18H2,1-4H3/t21-,22?,33?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 556.11 g/mol, XLogP of 7.77, 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-(1-pyridin-3-ylethylamino)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67391743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).