(4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate

C34H42N4O8S — CID 143711184

IUPAC(4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate
SMILESCC[C@H]1CNC(=O)c2cc(NC(C(=O)N3CCCC3)c3ccc(OC)c(OC)c3)ccc21.COC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H31N3O4.C9H11NO4S/c1-4-16-15-26-24(29)20-14-18(8-9-19(16)20)27-23(25(30)28-11-5-6-12-28)17-7-10-21(31-2)22(13-17)32-3;1-14-9(11)10-7-3-5-8(6-4-7)15(2,12)13/h7-10,13-14,16,23,27H,4-6,11-12,15H2,1-3H3,(H,26,29);3-6H,1-2H3,(H,10,11)/t16-,23?;/m0./s1
InChIKeyVVFBDXKCMYUYIQ-WFOOPUOOSA-N
MW666.80 g/mol
LogP4.98
Rot. Bonds9

About (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate

(4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate (PubChem CID 143711184) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Name(4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate
PubChem CID143711184
Molecular FormulaC34H42N4O8S
Molecular Weight666.80 g/mol
Exact Mass666.27
IUPAC Name(4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate
SMILESCC[C@H]1CNC(=O)c2cc(NC(C(=O)N3CCCC3)c3ccc(OC)c(OC)c3)ccc21.COC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H31N3O4.C9H11NO4S/c1-4-16-15-26-24(29)20-14-18(8-9-19(16)20)27-23(25(30)28-11-5-6-12-28)17-7-10-21(31-2)22(13-17)32-3;1-14-9(11)10-7-3-5-8(6-4-7)15(2,12)13/h7-10,13-14,16,23,27H,4-6,11-12,15H2,1-3H3,(H,26,29);3-6H,1-2H3,(H,10,11)/t16-,23?;/m0./s1
InChIKeyVVFBDXKCMYUYIQ-WFOOPUOOSA-N
XLogP4.98
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.80
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate with MolForge

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Related Compounds

methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate
CID 88895644
methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 74384205
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 134149046
methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
CID 88895647
methyl N-[3-[(2R)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25001207
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25002152
4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one
CID 143711152
methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 67440169
ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate
CID 70309118
(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 59191690
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25001819
methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25001820

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate?
The IUPAC name of (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate (CID 143711184) is (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate.
What is the SMILES notation for (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate?
The canonical SMILES for (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate is CC[C@H]1CNC(=O)c2cc(NC(C(=O)N3CCCC3)c3ccc(OC)c(OC)c3)ccc21.COC(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate?
The InChIKey is VVFBDXKCMYUYIQ-WFOOPUOOSA-N. The full InChI is InChI=1S/C25H31N3O4.C9H11NO4S/c1-4-16-15-26-24(29)20-14-18(8-9-19(16)20)27-23(25(30)28-11-5-6-12-28)17-7-10-21(31-2)22(13-17)32-3;1-14-9(11)10-7-3-5-8(6-4-7)15(2,12)13/h7-10,13-14,16,23,27H,4-6,11-12,15H2,1-3H3,(H,26,29);3-6H,1-2H3,(H,10,11)/t16-,23?;/m0./s1.
What are the key properties of (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate?
(4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate has a molecular weight of 666.80 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 143711184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).