(2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol

C26H28ClN3O2 — CID 90281763

IUPAC(2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol
SMILESCc1cccc2cc(CO)c(Cl)nc12.Cc1cccc2cc(CO)c(N3CCCC3)nc12
InChIInChI=1S/C15H18N2O.C11H10ClNO/c1-11-5-4-6-12-9-13(10-18)15(16-14(11)12)17-7-2-3-8-17;1-7-3-2-4-8-5-9(6-14)11(12)13-10(7)8/h4-6,9,18H,2-3,7-8,10H2,1H3;2-5,14H,6H2,1H3
InChIKeyLEVGJQWHJKLTPC-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.32
Rot. Bonds3

About (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol

(2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol (PubChem CID 90281763) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol.

Molecular Properties

Compound Name(2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol
PubChem CID90281763
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name(2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol
SMILESCc1cccc2cc(CO)c(Cl)nc12.Cc1cccc2cc(CO)c(N3CCCC3)nc12
InChIInChI=1S/C15H18N2O.C11H10ClNO/c1-11-5-4-6-12-9-13(10-18)15(16-14(11)12)17-7-2-3-8-17;1-7-3-2-4-8-5-9(6-14)11(12)13-10(7)8/h4-6,9,18H,2-3,7-8,10H2,1H3;2-5,14H,6H2,1H3
InChIKeyLEVGJQWHJKLTPC-UHFFFAOYSA-N
XLogP5.32
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.32
H-Bond Donors ≤ 52
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 (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol?
The IUPAC name of (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol (CID 90281763) is (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol.
What is the SMILES notation for (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol?
The canonical SMILES for (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol is Cc1cccc2cc(CO)c(Cl)nc12.Cc1cccc2cc(CO)c(N3CCCC3)nc12.
What is the InChIKey of (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol?
The InChIKey is LEVGJQWHJKLTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C11H10ClNO/c1-11-5-4-6-12-9-13(10-18)15(16-14(11)12)17-7-2-3-8-17;1-7-3-2-4-8-5-9(6-14)11(12)13-10(7)8/h4-6,9,18H,2-3,7-8,10H2,1H3;2-5,14H,6H2,1H3.
What are the key properties of (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol?
(2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol has a molecular weight of 449.98 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol is sourced from PubChem (CID 90281763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).