[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

C19H21ClN4O — CID 133384424

IUPAC[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)C1CCCN(c2cc3ccccc3c(Cl)n2)C1
InChIInChI=1S/C19H21ClN4O/c1-23-10-8-21-19(23)17(25)14-6-4-9-24(12-14)16-11-13-5-2-3-7-15(13)18(20)22-16/h2-3,5,7-8,10-11,14,17,25H,4,6,9,12H2,1H3
InChIKeyNMSQGASDWRGGHY-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.57
Rot. Bonds3

About [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (PubChem CID 133384424) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
PubChem CID133384424
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)C1CCCN(c2cc3ccccc3c(Cl)n2)C1
InChIInChI=1S/C19H21ClN4O/c1-23-10-8-21-19(23)17(25)14-6-4-9-24(12-14)16-11-13-5-2-3-7-15(13)18(20)22-16/h2-3,5,7-8,10-11,14,17,25H,4,6,9,12H2,1H3
InChIKeyNMSQGASDWRGGHY-UHFFFAOYSA-N
XLogP3.57
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (CID 133384424) is [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is Cn1ccnc1C(O)C1CCCN(c2cc3ccccc3c(Cl)n2)C1.
What is the InChIKey of [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is NMSQGASDWRGGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-23-10-8-21-19(23)17(25)14-6-4-9-24(12-14)16-11-13-5-2-3-7-15(13)18(20)22-16/h2-3,5,7-8,10-11,14,17,25H,4,6,9,12H2,1H3.
What are the key properties of [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 356.86 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 133384424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).