1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide

C16H17ClIN5O — CID 167743063

IUPAC1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide
SMILESI.OC1(c2cn[nH]n2)CCN(Cc2cc(Cl)cc3cccnc23)C1
InChIInChI=1S/C16H16ClN5O.HI/c17-13-6-11-2-1-4-18-15(11)12(7-13)9-22-5-3-16(23,10-22)14-8-19-21-20-14;/h1-2,4,6-8,23H,3,5,9-10H2,(H,19,20,21);1H
InChIKeyQXEVHDVOAZBIPZ-UHFFFAOYSA-N
MW457.70 g/mol
LogP2.72
Rot. Bonds3

About 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide

1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide (PubChem CID 167743063) has the molecular formula C16H17ClIN5O and a molecular weight of 457.70 g/mol. Its IUPAC name is 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide
PubChem CID167743063
Molecular FormulaC16H17ClIN5O
Molecular Weight457.70 g/mol
Exact Mass457.02
IUPAC Name1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide
SMILESI.OC1(c2cn[nH]n2)CCN(Cc2cc(Cl)cc3cccnc23)C1
InChIInChI=1S/C16H16ClN5O.HI/c17-13-6-11-2-1-4-18-15(11)12(7-13)9-22-5-3-16(23,10-22)14-8-19-21-20-14;/h1-2,4,6-8,23H,3,5,9-10H2,(H,19,20,21);1H
InChIKeyQXEVHDVOAZBIPZ-UHFFFAOYSA-N
XLogP2.72
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.70
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide?
The IUPAC name of 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide (CID 167743063) is 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide.
What is the SMILES notation for 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide?
The canonical SMILES for 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide is I.OC1(c2cn[nH]n2)CCN(Cc2cc(Cl)cc3cccnc23)C1.
What is the InChIKey of 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide?
The InChIKey is QXEVHDVOAZBIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O.HI/c17-13-6-11-2-1-4-18-15(11)12(7-13)9-22-5-3-16(23,10-22)14-8-19-21-20-14;/h1-2,4,6-8,23H,3,5,9-10H2,(H,19,20,21);1H.
What are the key properties of 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide?
1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide has a molecular weight of 457.70 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide is sourced from PubChem (CID 167743063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).