(3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C22H22ClN7O4 — CID 87772102

IUPAC(3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCn1c(-c2nonc2N)nc2c(Cl)nc(OCC[C@H]3Cc4ccccc4CN3C(=O)O)cc21
InChIInChI=1S/C22H22ClN7O4/c1-2-29-15-10-16(25-19(23)17(15)26-21(29)18-20(24)28-34-27-18)33-8-7-14-9-12-5-3-4-6-13(12)11-30(14)22(31)32/h3-6,10,14H,2,7-9,11H2,1H3,(H2,24,28)(H,31,32)/t14-/m0/s1
InChIKeyJISAKGFLLLUCEF-AWEZNQCLSA-N
MW483.92 g/mol
LogP3.61
Rot. Bonds6

About (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 87772102) has the molecular formula C22H22ClN7O4 and a molecular weight of 483.92 g/mol. Its IUPAC name is (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID87772102
Molecular FormulaC22H22ClN7O4
Molecular Weight483.92 g/mol
Exact Mass483.14
IUPAC Name(3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCn1c(-c2nonc2N)nc2c(Cl)nc(OCC[C@H]3Cc4ccccc4CN3C(=O)O)cc21
InChIInChI=1S/C22H22ClN7O4/c1-2-29-15-10-16(25-19(23)17(15)26-21(29)18-20(24)28-34-27-18)33-8-7-14-9-12-5-3-4-6-13(12)11-30(14)22(31)32/h3-6,10,14H,2,7-9,11H2,1H3,(H2,24,28)(H,31,32)/t14-/m0/s1
InChIKeyJISAKGFLLLUCEF-AWEZNQCLSA-N
XLogP3.61
TPSA145.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 87772102) is (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCn1c(-c2nonc2N)nc2c(Cl)nc(OCC[C@H]3Cc4ccccc4CN3C(=O)O)cc21.
What is the InChIKey of (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is JISAKGFLLLUCEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22ClN7O4/c1-2-29-15-10-16(25-19(23)17(15)26-21(29)18-20(24)28-34-27-18)33-8-7-14-9-12-5-3-4-6-13(12)11-30(14)22(31)32/h3-6,10,14H,2,7-9,11H2,1H3,(H2,24,28)(H,31,32)/t14-/m0/s1.
What are the key properties of (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 483.92 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 87772102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).