N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide

C31H36ClN3O4 — CID 58437631

IUPACN-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CNC(C)=O
InChIInChI=1S/C31H36ClN3O4/c1-7-19(2)39-29-17-27-21(15-28(29)38-6)16-30(37)35(25-11-9-24(10-12-25)34(4)5)31(27)26-13-8-23(32)14-22(26)18-33-20(3)36/h8-15,17,19,31H,7,16,18H2,1-6H3,(H,33,36)/t19-,31?/m1/s1
InChIKeyAPSINCLWOMYKMT-MFUYNUFSSA-N
MW550.10 g/mol
LogP5.91
Rot. Bonds9

About N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide

N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide (PubChem CID 58437631) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide
PubChem CID58437631
Molecular FormulaC31H36ClN3O4
Molecular Weight550.10 g/mol
Exact Mass549.24
IUPAC NameN-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CNC(C)=O
InChIInChI=1S/C31H36ClN3O4/c1-7-19(2)39-29-17-27-21(15-28(29)38-6)16-30(37)35(25-11-9-24(10-12-25)34(4)5)31(27)26-13-8-23(32)14-22(26)18-33-20(3)36/h8-15,17,19,31H,7,16,18H2,1-6H3,(H,33,36)/t19-,31?/m1/s1
InChIKeyAPSINCLWOMYKMT-MFUYNUFSSA-N
XLogP5.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide?
The IUPAC name of N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide (CID 58437631) is N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide?
The canonical SMILES for N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CNC(C)=O.
What is the InChIKey of N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide?
The InChIKey is APSINCLWOMYKMT-MFUYNUFSSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-7-19(2)39-29-17-27-21(15-28(29)38-6)16-30(37)35(25-11-9-24(10-12-25)34(4)5)31(27)26-13-8-23(32)14-22(26)18-33-20(3)36/h8-15,17,19,31H,7,16,18H2,1-6H3,(H,33,36)/t19-,31?/m1/s1.
What are the key properties of N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide?
N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide has a molecular weight of 550.10 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide is sourced from PubChem (CID 58437631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).