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

C32H37ClN2O4 — CID 67390153

IUPACN-[(1R)-1-[4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@@H](C)N(CC)C(C)=O)cc1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN2O4/c1-7-20(3)39-30-19-28-25(17-29(30)38-6)18-31(37)35(32(28)24-9-13-26(33)14-10-24)27-15-11-23(12-16-27)21(4)34(8-2)22(5)36/h9-17,19-21,32H,7-8,18H2,1-6H3/t20?,21-,32-/m1/s1
InChIKeyYMCKBFUGFIAEDK-FZLLVIEISA-N
MW549.11 g/mol
LogP7.13
Rot. Bonds9

About 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

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 (PubChem CID 67390153) has the molecular formula C32H37ClN2O4 and a molecular weight of 549.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
PubChem CID67390153
Molecular FormulaC32H37ClN2O4
Molecular Weight549.11 g/mol
Exact Mass548.24
IUPAC NameN-[(1R)-1-[4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@@H](C)N(CC)C(C)=O)cc1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN2O4/c1-7-20(3)39-30-19-28-25(17-29(30)38-6)18-31(37)35(32(28)24-9-13-26(33)14-10-24)27-15-11-23(12-16-27)21(4)34(8-2)22(5)36/h9-17,19-21,32H,7-8,18H2,1-6H3/t20?,21-,32-/m1/s1
InChIKeyYMCKBFUGFIAEDK-FZLLVIEISA-N
XLogP7.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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
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
[(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
4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide
CID 67390311
N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide
CID 67390209
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67390146
(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437910
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437884
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 67390104
N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide
CID 58437976

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@@H](C)N(CC)C(C)=O)cc1)[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is YMCKBFUGFIAEDK-FZLLVIEISA-N. The full InChI is InChI=1S/C32H37ClN2O4/c1-7-20(3)39-30-19-28-25(17-29(30)38-6)18-31(37)35(32(28)24-9-13-26(33)14-10-24)27-15-11-23(12-16-27)21(4)34(8-2)22(5)36/h9-17,19-21,32H,7-8,18H2,1-6H3/t20?,21-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.11 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67390153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).