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

C18H15ClN6O3 — CID 68750745

IUPAC2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)O)n1
InChIInChI=1S/C18H15ClN6O3/c1-9(24-17-15-16(21-7-20-15)22-8-23-17)12-5-10-3-2-4-11(19)14(10)18(25-12)28-6-13(26)27/h2-5,7-9H,6H2,1H3,(H,26,27)(H2,20,21,22,23,24)/t9-/m0/s1
InChIKeyAPGYBDBCJBVPPC-VIFPVBQESA-N
MW398.81 g/mol
LogP3.19
Rot. Bonds6

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

2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid (PubChem CID 68750745) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid
PubChem CID68750745
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)O)n1
InChIInChI=1S/C18H15ClN6O3/c1-9(24-17-15-16(21-7-20-15)22-8-23-17)12-5-10-3-2-4-11(19)14(10)18(25-12)28-6-13(26)27/h2-5,7-9H,6H2,1H3,(H,26,27)(H2,20,21,22,23,24)/t9-/m0/s1
InChIKeyAPGYBDBCJBVPPC-VIFPVBQESA-N
XLogP3.19
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid (CID 68750745) is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)O)n1.
What is the InChIKey of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
The InChIKey is APGYBDBCJBVPPC-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15ClN6O3/c1-9(24-17-15-16(21-7-20-15)22-8-23-17)12-5-10-3-2-4-11(19)14(10)18(25-12)28-6-13(26)27/h2-5,7-9H,6H2,1H3,(H,26,27)(H2,20,21,22,23,24)/t9-/m0/s1.
What are the key properties of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid has a molecular weight of 398.81 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid is sourced from PubChem (CID 68750745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).