1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide

C38H46ClN3O5 — CID 58437629

IUPAC1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H46ClN3O5/c1-7-24(3)47-35-23-33-30(21-34(35)46-6)22-36(44)42(37(33)28-9-13-31(39)14-10-28)32-15-11-27(12-16-32)25(4)41(8-2)38(45)29-17-19-40(20-18-29)26(5)43/h9-16,21,23-25,29,37H,7-8,17-20,22H2,1-6H3/t24-,25?,37?/m1/s1
InChIKeyWGYKJEFTTXDLPM-YFTDMWITSA-N
MW660.26 g/mol
LogP7.37
Rot. Bonds10

About 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide

1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide (PubChem CID 58437629) has the molecular formula C38H46ClN3O5 and a molecular weight of 660.26 g/mol. Its IUPAC name is 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide
PubChem CID58437629
Molecular FormulaC38H46ClN3O5
Molecular Weight660.26 g/mol
Exact Mass659.31
IUPAC Name1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H46ClN3O5/c1-7-24(3)47-35-23-33-30(21-34(35)46-6)22-36(44)42(37(33)28-9-13-31(39)14-10-28)32-15-11-27(12-16-32)25(4)41(8-2)38(45)29-17-19-40(20-18-29)26(5)43/h9-16,21,23-25,29,37H,7-8,17-20,22H2,1-6H3/t24-,25?,37?/m1/s1
InChIKeyWGYKJEFTTXDLPM-YFTDMWITSA-N
XLogP7.37
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide (CID 58437629) is 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide?
The InChIKey is WGYKJEFTTXDLPM-YFTDMWITSA-N. The full InChI is InChI=1S/C38H46ClN3O5/c1-7-24(3)47-35-23-33-30(21-34(35)46-6)22-36(44)42(37(33)28-9-13-31(39)14-10-28)32-15-11-27(12-16-32)25(4)41(8-2)38(45)29-17-19-40(20-18-29)26(5)43/h9-16,21,23-25,29,37H,7-8,17-20,22H2,1-6H3/t24-,25?,37?/m1/s1.
What are the key properties of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide?
1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide has a molecular weight of 660.26 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 58437629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).