methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride

C25H32ClN3O4 — CID 44550330

IUPACmethyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
SMILESC=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](N)C4CCCCC4)C3)c2c1.Cl
InChIInChI=1S/C25H31N3O4.ClH/c1-3-16-9-10-17-11-12-27-23(20(17)13-16)32-19-14-21(25(30)31-2)28(15-19)24(29)22(26)18-7-5-4-6-8-18;/h3,9-13,18-19,21-22H,1,4-8,14-15,26H2,2H3;1H/t19-,21+,22+;/m1./s1
InChIKeyZSTYSBPFTMCPQW-BHLCTJEESA-N
MW474.00 g/mol
LogP3.73
Rot. Bonds6

About methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 44550330) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID44550330
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
SMILESC=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](N)C4CCCCC4)C3)c2c1.Cl
InChIInChI=1S/C25H31N3O4.ClH/c1-3-16-9-10-17-11-12-27-23(20(17)13-16)32-19-14-21(25(30)31-2)28(15-19)24(29)22(26)18-7-5-4-6-8-18;/h3,9-13,18-19,21-22H,1,4-8,14-15,26H2,2H3;1H/t19-,21+,22+;/m1./s1
InChIKeyZSTYSBPFTMCPQW-BHLCTJEESA-N
XLogP3.73
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549477
[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate
CID 90922476
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 163757402
(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 91321294
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate
CID 157079191
4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 22250215
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 143353375
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58593791

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride (CID 44550330) is methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride is C=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](N)C4CCCCC4)C3)c2c1.Cl.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is ZSTYSBPFTMCPQW-BHLCTJEESA-N. The full InChI is InChI=1S/C25H31N3O4.ClH/c1-3-16-9-10-17-11-12-27-23(20(17)13-16)32-19-14-21(25(30)31-2)28(15-19)24(29)22(26)18-7-5-4-6-8-18;/h3,9-13,18-19,21-22H,1,4-8,14-15,26H2,2H3;1H/t19-,21+,22+;/m1./s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 474.00 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 44550330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).