1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone

C16H15ClN2O2 — CID 90179006

IUPAC1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1nc(Cl)cc2ccccc12
InChIInChI=1S/C16H15ClN2O2/c1-10(20)13-7-4-8-19(13)16(21)15-12-6-3-2-5-11(12)9-14(17)18-15/h2-3,5-6,9,13H,4,7-8H2,1H3/t13-/m0/s1
InChIKeyYKHTTYNLDMNJCF-ZDUSSCGKSA-N
MW302.76 g/mol
LogP3.08
Rot. Bonds2

About 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone

1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone (PubChem CID 90179006) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone
PubChem CID90179006
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1nc(Cl)cc2ccccc12
InChIInChI=1S/C16H15ClN2O2/c1-10(20)13-7-4-8-19(13)16(21)15-12-6-3-2-5-11(12)9-14(17)18-15/h2-3,5-6,9,13H,4,7-8H2,1H3/t13-/m0/s1
InChIKeyYKHTTYNLDMNJCF-ZDUSSCGKSA-N
XLogP3.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone (CID 90179006) is 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CCCN1C(=O)c1nc(Cl)cc2ccccc12.
What is the InChIKey of 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone?
The InChIKey is YKHTTYNLDMNJCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-10(20)13-7-4-8-19(13)16(21)15-12-6-3-2-5-11(12)9-14(17)18-15/h2-3,5-6,9,13H,4,7-8H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone?
1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone has a molecular weight of 302.76 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 90179006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).