(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone

C17H19ClN2O — CID 106766342

IUPAC(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C17H19ClN2O/c1-11(2)12-7-8-20(10-12)17(21)15-9-19-16(18)14-6-4-3-5-13(14)15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyNJNFWNAXUKGRQS-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.01
Rot. Bonds2

About (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone

(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 106766342) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID106766342
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C17H19ClN2O/c1-11(2)12-7-8-20(10-12)17(21)15-9-19-16(18)14-6-4-3-5-13(14)15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyNJNFWNAXUKGRQS-UHFFFAOYSA-N
XLogP4.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 106765847
(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone
CID 106765973
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 106766427
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
(3-amino-4-pyridinyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 105071136
(4-amino-2-chlorophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119821044
(4-chloro-1-hydroxynaphthalen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023322
(4-chloro-6-methyl-3-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624918
(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 113416735
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
(4-propan-2-ylpiperidin-1-yl)-pyrimidin-2-ylmethanone
CID 118902078

Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (CID 106766342) is (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCN(C(=O)c2cnc(Cl)c3ccccc23)C1.
What is the InChIKey of (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is NJNFWNAXUKGRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-11(2)12-7-8-20(10-12)17(21)15-9-19-16(18)14-6-4-3-5-13(14)15/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 302.81 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 106766342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).