4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid

C22H22Cl2N4O4 — CID 174164773

IUPAC4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
SMILESCOC(=O)[C@@H]1[C@@H](CCCC(=O)O)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C22H22Cl2N4O4/c1-32-22(31)21-13(3-2-4-18(29)30)7-9-28(21)17-11-16(27-10-8-25-12-27)14-5-6-15(23)19(24)20(14)26-17/h5-6,8,10-13,21H,2-4,7,9H2,1H3,(H,29,30)/t13-,21-/m0/s1
InChIKeyUTSRKVUUJMZPSW-ZSEKCTLFSA-N
MW477.35 g/mol
LogP4.35
Rot. Bonds7

About 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid

4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid (PubChem CID 174164773) has the molecular formula C22H22Cl2N4O4 and a molecular weight of 477.35 g/mol. Its IUPAC name is 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
PubChem CID174164773
Molecular FormulaC22H22Cl2N4O4
Molecular Weight477.35 g/mol
Exact Mass476.10
IUPAC Name4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
SMILESCOC(=O)[C@@H]1[C@@H](CCCC(=O)O)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C22H22Cl2N4O4/c1-32-22(31)21-13(3-2-4-18(29)30)7-9-28(21)17-11-16(27-10-8-25-12-27)14-5-6-15(23)19(24)20(14)26-17/h5-6,8,10-13,21H,2-4,7,9H2,1H3,(H,29,30)/t13-,21-/m0/s1
InChIKeyUTSRKVUUJMZPSW-ZSEKCTLFSA-N
XLogP4.35
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid (CID 174164773) is 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid is COC(=O)[C@@H]1[C@@H](CCCC(=O)O)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid?
The InChIKey is UTSRKVUUJMZPSW-ZSEKCTLFSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4/c1-32-22(31)21-13(3-2-4-18(29)30)7-9-28(21)17-11-16(27-10-8-25-12-27)14-5-6-15(23)19(24)20(14)26-17/h5-6,8,10-13,21H,2-4,7,9H2,1H3,(H,29,30)/t13-,21-/m0/s1.
What are the key properties of 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid?
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid has a molecular weight of 477.35 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid is sourced from PubChem (CID 174164773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).