(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C23H28N2O6 — CID 67403787

IUPAC(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc2c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C3)nccc2cc1OC
InChIInChI=1S/C23H28N2O6/c1-7-14-10-17-15(11-18(14)29-6)8-9-24-19(17)30-16-12-23(5,20(26)27)25(13-16)21(28)31-22(2,3)4/h7-11,16H,1,12-13H2,2-6H3,(H,26,27)/t16-,23+/m1/s1
InChIKeyWDSRXAMTUMYRDQ-MWTRTKDXSA-N
MW428.49 g/mol
LogP4.12
Rot. Bonds5

About (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67403787) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67403787
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc2c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C3)nccc2cc1OC
InChIInChI=1S/C23H28N2O6/c1-7-14-10-17-15(11-18(14)29-6)8-9-24-19(17)30-16-12-23(5,20(26)27)25(13-16)21(28)31-22(2,3)4/h7-11,16H,1,12-13H2,2-6H3,(H,26,27)/t16-,23+/m1/s1
InChIKeyWDSRXAMTUMYRDQ-MWTRTKDXSA-N
XLogP4.12
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68587928
(2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91275341
(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66963114
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 146443180
(2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91065488
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yloxypyrrolidine-2-carboxylic acid
CID 125425253
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitrooxypyrrolidine-2-carboxylic acid
CID 91209157

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67403787) is (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=Cc1cc2c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C3)nccc2cc1OC.
What is the InChIKey of (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WDSRXAMTUMYRDQ-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-7-14-10-17-15(11-18(14)29-6)8-9-24-19(17)30-16-12-23(5,20(26)27)25(13-16)21(28)31-22(2,3)4/h7-11,16H,1,12-13H2,2-6H3,(H,26,27)/t16-,23+/m1/s1.
What are the key properties of (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67403787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).