5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

C17H19ClN6O2 — CID 139208723

IUPAC5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESO=C1NNC(c2cc3ccccc3c(N[C@H]3CCN(C(=O)CCl)C3)n2)N1
InChIInChI=1S/C17H19ClN6O2/c18-8-14(25)24-6-5-11(9-24)19-15-12-4-2-1-3-10(12)7-13(20-15)16-21-17(26)23-22-16/h1-4,7,11,16,22H,5-6,8-9H2,(H,19,20)(H2,21,23,26)/t11-,16?/m0/s1
InChIKeyUTLIHPPCVYRXDA-CHPOKUKFSA-N
MW374.83 g/mol
LogP1.30
Rot. Bonds4

About 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (PubChem CID 139208723) has the molecular formula C17H19ClN6O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
PubChem CID139208723
Molecular FormulaC17H19ClN6O2
Molecular Weight374.83 g/mol
Exact Mass374.13
IUPAC Name5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESO=C1NNC(c2cc3ccccc3c(N[C@H]3CCN(C(=O)CCl)C3)n2)N1
InChIInChI=1S/C17H19ClN6O2/c18-8-14(25)24-6-5-11(9-24)19-15-12-4-2-1-3-10(12)7-13(20-15)16-21-17(26)23-22-16/h1-4,7,11,16,22H,5-6,8-9H2,(H,19,20)(H2,21,23,26)/t11-,16?/m0/s1
InChIKeyUTLIHPPCVYRXDA-CHPOKUKFSA-N
XLogP1.30
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (CID 139208723) is 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is O=C1NNC(c2cc3ccccc3c(N[C@H]3CCN(C(=O)CCl)C3)n2)N1.
What is the InChIKey of 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The InChIKey is UTLIHPPCVYRXDA-CHPOKUKFSA-N. The full InChI is InChI=1S/C17H19ClN6O2/c18-8-14(25)24-6-5-11(9-24)19-15-12-4-2-1-3-10(12)7-13(20-15)16-21-17(26)23-22-16/h1-4,7,11,16,22H,5-6,8-9H2,(H,19,20)(H2,21,23,26)/t11-,16?/m0/s1.
What are the key properties of 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one has a molecular weight of 374.83 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(3S)-1-(2-chloroacetyl)pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139208723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).