N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane

C38H49ClN2O4 — CID 158216756

About N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane

N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane (PubChem CID 158216756) has the molecular formula C38H49ClN2O4 and a molecular weight of 633.27 g/mol. Its IUPAC name is N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane.

Molecular Properties

• Compound Name: N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane
• PubChem CID: 158216756
• Molecular Formula: C38H49ClN2O4
• Molecular Weight: 633.27 g/mol
• Exact Mass: 632.34
• IUPAC Name: N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane
• SMILES: CC.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC3CCCC3)C(C)=O)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C36H43ClN2O4.C2H6/c1-6-23(2)43-34-21-32-29(19-33(34)42-5)20-35(41)39(36(32)28-11-15-30(37)16-12-28)31-17-13-27(14-18-31)24(3)38(25(4)40)22-26-9-7-8-10-26;1-2/h11-19,21,23-24,26,36H,6-10,20,22H2,1-5H3;1-2H3/t23-,24?,36?;/m1./s1
• InChIKey: GCTCDEBEOSHZPG-HQECVDHLSA-N
• XLogP: 9.33
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.27
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane?

The IUPAC name of N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane (CID 158216756) is N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane.

What is the SMILES notation for N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane?

The canonical SMILES for N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane is CC.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC3CCCC3)C(C)=O)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane?

The InChIKey is GCTCDEBEOSHZPG-HQECVDHLSA-N. The full InChI is InChI=1S/C36H43ClN2O4.C2H6/c1-6-23(2)43-34-21-32-29(19-33(34)42-5)20-35(41)39(36(32)28-11-15-30(37)16-12-28)31-17-13-27(14-18-31)24(3)38(25(4)40)22-26-9-7-8-10-26;1-2/h11-19,21,23-24,26,36H,6-10,20,22H2,1-5H3;1-2H3/t23-,24?,36?;/m1./s1.

What are the key properties of N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane?

N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane has a molecular weight of 633.27 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane is sourced from PubChem (CID 158216756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).