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

C32H32ClN3O3 — CID 58438045

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NCc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H32ClN3O3/c1-4-21(2)39-30-19-28-24(17-29(30)38-3)18-31(37)36(32(28)23-5-7-25(33)8-6-23)27-11-9-26(10-12-27)35-20-22-13-15-34-16-14-22/h5-17,19,21,32,35H,4,18,20H2,1-3H3/t21-,32?/m1/s1
InChIKeyWZOZQGYBVVLCBN-LFDVRYLKSA-N
MW542.08 g/mol
LogP7.21
Rot. Bonds9

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 58438045) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID58438045
Molecular FormulaC32H32ClN3O3
Molecular Weight542.08 g/mol
Exact Mass541.21
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NCc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H32ClN3O3/c1-4-21(2)39-30-19-28-24(17-29(30)38-3)18-31(37)36(32(28)23-5-7-25(33)8-6-23)27-11-9-26(10-12-27)35-20-22-13-15-34-16-14-22/h5-17,19,21,32,35H,4,18,20H2,1-3H3/t21-,32?/m1/s1
InChIKeyWZOZQGYBVVLCBN-LFDVRYLKSA-N
XLogP7.21
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one (CID 58438045) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NCc3ccncc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is WZOZQGYBVVLCBN-LFDVRYLKSA-N. The full InChI is InChI=1S/C32H32ClN3O3/c1-4-21(2)39-30-19-28-24(17-29(30)38-3)18-31(37)36(32(28)23-5-7-25(33)8-6-23)27-11-9-26(10-12-27)35-20-22-13-15-34-16-14-22/h5-17,19,21,32,35H,4,18,20H2,1-3H3/t21-,32?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 542.08 g/mol, XLogP of 7.21, 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-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).