(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C27H27ClN4O2 — CID 87177925

IUPAC(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ncc(-c3ccc(-c4ccc5cc(Cl)ncc5c4)cc3)[nH]2)CCCN1C(=O)O
InChIInChI=1S/C27H27ClN4O2/c1-26(2,3)27(11-4-12-32(27)25(33)34)24-30-16-22(31-24)18-7-5-17(6-8-18)19-9-10-20-14-23(28)29-15-21(20)13-19/h5-10,13-16H,4,11-12H2,1-3H3,(H,30,31)(H,33,34)/t27-/m1/s1
InChIKeyCKGTYABXWATWFJ-HHHXNRCGSA-N
MW474.99 g/mol
LogP6.96
Rot. Bonds3

About (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 87177925) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID87177925
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ncc(-c3ccc(-c4ccc5cc(Cl)ncc5c4)cc3)[nH]2)CCCN1C(=O)O
InChIInChI=1S/C27H27ClN4O2/c1-26(2,3)27(11-4-12-32(27)25(33)34)24-30-16-22(31-24)18-7-5-17(6-8-18)19-9-10-20-14-23(28)29-15-21(20)13-19/h5-10,13-16H,4,11-12H2,1-3H3,(H,30,31)(H,33,34)/t27-/m1/s1
InChIKeyCKGTYABXWATWFJ-HHHXNRCGSA-N
XLogP6.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 118092483
(2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982016
(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67147098
(2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
CID 154392144
(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67209070
2-tert-butyl-2-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 146297722
2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid
CID 175193315
(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66769833
[5-[4-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methoxyphenyl]phenyl]-1H-imidazol-2-yl] carbamate
CID 91511254
(1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66982271
CID 123909563
CID 123909563
tert-butyl (2S)-4-methyl-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 86702648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 87177925) is (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(c2ncc(-c3ccc(-c4ccc5cc(Cl)ncc5c4)cc3)[nH]2)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is CKGTYABXWATWFJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-26(2,3)27(11-4-12-32(27)25(33)34)24-30-16-22(31-24)18-7-5-17(6-8-18)19-9-10-20-14-23(28)29-15-21(20)13-19/h5-10,13-16H,4,11-12H2,1-3H3,(H,30,31)(H,33,34)/t27-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 6.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87177925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).