4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide

C32H30ClN3O4 — CID 58437635

IUPAC4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H30ClN3O4/c1-4-20(2)40-29-19-27-23(17-28(29)39-3)18-30(37)36(31(27)21-5-9-24(33)10-6-21)26-11-7-22(8-12-26)32(38)35-25-13-15-34-16-14-25/h5-17,19-20,31H,4,18H2,1-3H3,(H,34,35,38)/t20-,31?/m1/s1
InChIKeyRNWVPOVKXVXIJL-DXHYANOHSA-N
MW556.06 g/mol
LogP6.85
Rot. Bonds8

About 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide

4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide (PubChem CID 58437635) has the molecular formula C32H30ClN3O4 and a molecular weight of 556.06 g/mol. Its IUPAC name is 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
PubChem CID58437635
Molecular FormulaC32H30ClN3O4
Molecular Weight556.06 g/mol
Exact Mass555.19
IUPAC Name4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H30ClN3O4/c1-4-20(2)40-29-19-27-23(17-28(29)39-3)18-30(37)36(31(27)21-5-9-24(33)10-6-21)26-11-7-22(8-12-26)32(38)35-25-13-15-34-16-14-25/h5-17,19-20,31H,4,18H2,1-3H3,(H,34,35,38)/t20-,31?/m1/s1
InChIKeyRNWVPOVKXVXIJL-DXHYANOHSA-N
XLogP6.85
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide (CID 58437635) is 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3ccncc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
The InChIKey is RNWVPOVKXVXIJL-DXHYANOHSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c1-4-20(2)40-29-19-27-23(17-28(29)39-3)18-30(37)36(31(27)21-5-9-24(33)10-6-21)26-11-7-22(8-12-26)32(38)35-25-13-15-34-16-14-25/h5-17,19-20,31H,4,18H2,1-3H3,(H,34,35,38)/t20-,31?/m1/s1.
What are the key properties of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide has a molecular weight of 556.06 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 58437635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).