2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one

C19H18ClN3O — CID 132535313

IUPAC2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one
SMILESCN1CCCC1c1cnc(Cl)cc1-n1ccc2ccccc2c1=O
InChIInChI=1S/C19H18ClN3O/c1-22-9-4-7-16(22)15-12-21-18(20)11-17(15)23-10-8-13-5-2-3-6-14(13)19(23)24/h2-3,5-6,8,10-12,16H,4,7,9H2,1H3
InChIKeyDNNWWFZNXNNYCV-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.81
Rot. Bonds2

About 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one

2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one (PubChem CID 132535313) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one
PubChem CID132535313
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one
SMILESCN1CCCC1c1cnc(Cl)cc1-n1ccc2ccccc2c1=O
InChIInChI=1S/C19H18ClN3O/c1-22-9-4-7-16(22)15-12-21-18(20)11-17(15)23-10-8-13-5-2-3-6-14(13)19(23)24/h2-3,5-6,8,10-12,16H,4,7,9H2,1H3
InChIKeyDNNWWFZNXNNYCV-UHFFFAOYSA-N
XLogP3.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one?
The IUPAC name of 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one (CID 132535313) is 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one is CN1CCCC1c1cnc(Cl)cc1-n1ccc2ccccc2c1=O.
What is the InChIKey of 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one?
The InChIKey is DNNWWFZNXNNYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-22-9-4-7-16(22)15-12-21-18(20)11-17(15)23-10-8-13-5-2-3-6-14(13)19(23)24/h2-3,5-6,8,10-12,16H,4,7,9H2,1H3.
What are the key properties of 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one?
2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one has a molecular weight of 339.83 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 132535313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).