methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate

C19H17ClN6O3 — CID 68750285

IUPACmethyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
SMILESCOC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C19H17ClN6O3/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)13-6-11-4-3-5-12(20)15(11)19(26-13)29-7-14(27)28-2/h3-6,8-10H,7H2,1-2H3,(H2,21,22,23,24,25)/t10-/m0/s1
InChIKeyMHWXJMWXNSASLU-JTQLQIEISA-N
MW412.84 g/mol
LogP3.28
Rot. Bonds6

About methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate

methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate (PubChem CID 68750285) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
PubChem CID68750285
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Namemethyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
SMILESCOC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C19H17ClN6O3/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)13-6-11-4-3-5-12(20)15(11)19(26-13)29-7-14(27)28-2/h3-6,8-10H,7H2,1-2H3,(H2,21,22,23,24,25)/t10-/m0/s1
InChIKeyMHWXJMWXNSASLU-JTQLQIEISA-N
XLogP3.28
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
The IUPAC name of methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate (CID 68750285) is methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate.
What is the SMILES notation for methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
The canonical SMILES for methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate is COC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.
What is the InChIKey of methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
The InChIKey is MHWXJMWXNSASLU-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)13-6-11-4-3-5-12(20)15(11)19(26-13)29-7-14(27)28-2/h3-6,8-10H,7H2,1-2H3,(H2,21,22,23,24,25)/t10-/m0/s1.
What are the key properties of methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate has a molecular weight of 412.84 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate is sourced from PubChem (CID 68750285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).