N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide

C32H35ClN2O4 — CID 123730975

IUPACN-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide
SMILESCOc1cc2c(cc1O)C(c1ccc(Cl)cc1)N(c1ccc(C(C)N(CC3CCCC3)C(C)=O)cc1)C(=O)C2
InChIInChI=1S/C32H35ClN2O4/c1-20(34(21(2)36)19-22-6-4-5-7-22)23-10-14-27(15-11-23)35-31(38)17-25-16-30(39-3)29(37)18-28(25)32(35)24-8-12-26(33)13-9-24/h8-16,18,20,22,32,37H,4-7,17,19H2,1-3H3
InChIKeyHJFSUTBJQYOLCK-UHFFFAOYSA-N
MW547.10 g/mol
LogP6.83
Rot. Bonds7

About N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide

N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide (PubChem CID 123730975) has the molecular formula C32H35ClN2O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide
PubChem CID123730975
Molecular FormulaC32H35ClN2O4
Molecular Weight547.10 g/mol
Exact Mass546.23
IUPAC NameN-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide
SMILESCOc1cc2c(cc1O)C(c1ccc(Cl)cc1)N(c1ccc(C(C)N(CC3CCCC3)C(C)=O)cc1)C(=O)C2
InChIInChI=1S/C32H35ClN2O4/c1-20(34(21(2)36)19-22-6-4-5-7-22)23-10-14-27(15-11-23)35-31(38)17-25-16-30(39-3)29(37)18-28(25)32(35)24-8-12-26(33)13-9-24/h8-16,18,20,22,32,37H,4-7,17,19H2,1-3H3
InChIKeyHJFSUTBJQYOLCK-UHFFFAOYSA-N
XLogP6.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[(1S)-1-[4-[(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
CID 58437913
N-[(1R)-1-[4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
CID 67390153
1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-hydroxy-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438078
[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine
CID 90450153
N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide
CID 58438026
(1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid
CID 90450500
7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67390146
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437884
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
1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145927
1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide?
The IUPAC name of N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide (CID 123730975) is N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide.
What is the SMILES notation for N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide?
The canonical SMILES for N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide is COc1cc2c(cc1O)C(c1ccc(Cl)cc1)N(c1ccc(C(C)N(CC3CCCC3)C(C)=O)cc1)C(=O)C2.
What is the InChIKey of N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide?
The InChIKey is HJFSUTBJQYOLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O4/c1-20(34(21(2)36)19-22-6-4-5-7-22)23-10-14-27(15-11-23)35-31(38)17-25-16-30(39-3)29(37)18-28(25)32(35)24-8-12-26(33)13-9-24/h8-16,18,20,22,32,37H,4-7,17,19H2,1-3H3.
What are the key properties of N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide?
N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide has a molecular weight of 547.10 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(4-chlorophenyl)-7-hydroxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide is sourced from PubChem (CID 123730975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).