7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C29H33ClN2O4 — CID 53262651

IUPAC7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CO
InChIInChI=1S/C29H33ClN2O4/c1-6-18(2)36-27-16-25-19(14-26(27)35-5)15-28(34)32(23-10-8-22(9-11-23)31(3)4)29(25)24-12-7-21(30)13-20(24)17-33/h7-14,16,18,29,33H,6,15,17H2,1-5H3/t18-,29?/m1/s1
InChIKeyJIQILQRONOEITE-QHSQBYJISA-N
MW509.05 g/mol
LogP5.76
Rot. Bonds8

About 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 53262651) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID53262651
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CO
InChIInChI=1S/C29H33ClN2O4/c1-6-18(2)36-27-16-25-19(14-26(27)35-5)15-28(34)32(23-10-8-22(9-11-23)31(3)4)29(25)24-12-7-21(30)13-20(24)17-33/h7-14,16,18,29,33H,6,15,17H2,1-5H3/t18-,29?/m1/s1
InChIKeyJIQILQRONOEITE-QHSQBYJISA-N
XLogP5.76
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.76
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-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 53262651) is 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CO.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is JIQILQRONOEITE-QHSQBYJISA-N. The full InChI is InChI=1S/C29H33ClN2O4/c1-6-18(2)36-27-16-25-19(14-26(27)35-5)15-28(34)32(23-10-8-22(9-11-23)31(3)4)29(25)24-12-7-21(30)13-20(24)17-33/h7-14,16,18,29,33H,6,15,17H2,1-5H3/t18-,29?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 509.05 g/mol, XLogP of 5.76, 8 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-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53262651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).