(5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

C29H23ClN4O — CID 141434979

IUPAC(5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1nccc2c(Cl)cccc12)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C29H23ClN4O/c30-24-9-4-8-23-22(24)15-16-31-27(23)29(35)34-17-5-10-26(34)28-32-18-25(33-28)21-13-11-20(12-14-21)19-6-2-1-3-7-19/h1-4,6-9,11-16,18,26H,5,10,17H2,(H,32,33)/t26-/m0/s1
InChIKeyMZFGEKBVLHIZGR-SANMLTNESA-N
MW478.98 g/mol
LogP6.92
Rot. Bonds4

About (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

(5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 141434979) has the molecular formula C29H23ClN4O and a molecular weight of 478.98 g/mol. Its IUPAC name is (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID141434979
Molecular FormulaC29H23ClN4O
Molecular Weight478.98 g/mol
Exact Mass478.16
IUPAC Name(5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1nccc2c(Cl)cccc12)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C29H23ClN4O/c30-24-9-4-8-23-22(24)15-16-31-27(23)29(35)34-17-5-10-26(34)28-32-18-25(33-28)21-13-11-20(12-14-21)19-6-2-1-3-7-19/h1-4,6-9,11-16,18,26H,5,10,17H2,(H,32,33)/t26-/m0/s1
InChIKeyMZFGEKBVLHIZGR-SANMLTNESA-N
XLogP6.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 95771955
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
[(2R)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 124621634
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908
3,4-dihydro-2H-pyran-5-yl-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124621595
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
[2-[(2S)-2-[5-[4-[4-[2-[(2R)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 90122067
1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 124621620
(2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 58490423
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129096469

Frequently Asked Questions

What is the IUPAC name of (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (CID 141434979) is (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is O=C(c1nccc2c(Cl)cccc12)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1.
What is the InChIKey of (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is MZFGEKBVLHIZGR-SANMLTNESA-N. The full InChI is InChI=1S/C29H23ClN4O/c30-24-9-4-8-23-22(24)15-16-31-27(23)29(35)34-17-5-10-26(34)28-32-18-25(33-28)21-13-11-20(12-14-21)19-6-2-1-3-7-19/h1-4,6-9,11-16,18,26H,5,10,17H2,(H,32,33)/t26-/m0/s1.
What are the key properties of (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
(5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 478.98 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroisoquinolin-1-yl)-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 141434979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).