4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide

C36H45ClN4O4 — CID 58438048

IUPAC4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)N(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C36H45ClN4O4/c1-7-24(2)45-33-22-31-27(20-32(33)44-6)21-34(42)41(35(31)26-8-10-28(37)11-9-26)30-14-12-29(13-15-30)39(5)23-25-16-18-40(19-17-25)36(43)38(3)4/h8-15,20,22,24-25,35H,7,16-19,21,23H2,1-6H3/t24-,35?/m1/s1
InChIKeyUGPJKFXFWRTNJI-YAYCPNDQSA-N
MW633.23 g/mol
LogP7.03
Rot. Bonds9

About 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide

4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 58438048) has the molecular formula C36H45ClN4O4 and a molecular weight of 633.23 g/mol. Its IUPAC name is 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID58438048
Molecular FormulaC36H45ClN4O4
Molecular Weight633.23 g/mol
Exact Mass632.31
IUPAC Name4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)N(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C36H45ClN4O4/c1-7-24(2)45-33-22-31-27(20-32(33)44-6)21-34(42)41(35(31)26-8-10-28(37)11-9-26)30-14-12-29(13-15-30)39(5)23-25-16-18-40(19-17-25)36(43)38(3)4/h8-15,20,22,24-25,35H,7,16-19,21,23H2,1-6H3/t24-,35?/m1/s1
InChIKeyUGPJKFXFWRTNJI-YAYCPNDQSA-N
XLogP7.03
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.23
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide (CID 58438048) is 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is UGPJKFXFWRTNJI-YAYCPNDQSA-N. The full InChI is InChI=1S/C36H45ClN4O4/c1-7-24(2)45-33-22-31-27(20-32(33)44-6)21-34(42)41(35(31)26-8-10-28(37)11-9-26)30-14-12-29(13-15-30)39(5)23-25-16-18-40(19-17-25)36(43)38(3)4/h8-15,20,22,24-25,35H,7,16-19,21,23H2,1-6H3/t24-,35?/m1/s1.
What are the key properties of 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 633.23 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 58438048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).