4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol

C27H29N7O6 — CID 69299215

IUPAC4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCC(O)CNC[C@H](O)c3ccc(O)c(O)c3)c21
InChIInChI=1S/C27H29N7O6/c1-2-34-25-21(39-14-17(35)11-29-12-20(38)16-8-9-18(36)19(37)10-16)13-30-22(15-6-4-3-5-7-15)23(25)31-27(34)24-26(28)33-40-32-24/h3-10,13,17,20,29,35-38H,2,11-12,14H2,1H3,(H2,28,33)/t17?,20-/m0/s1
InChIKeyBBZSNHWKHQQURP-OZBJMMHXSA-N
MW547.57 g/mol
LogP2.22
Rot. Bonds11

About 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol

4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 69299215) has the molecular formula C27H29N7O6 and a molecular weight of 547.57 g/mol. Its IUPAC name is 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID69299215
Molecular FormulaC27H29N7O6
Molecular Weight547.57 g/mol
Exact Mass547.22
IUPAC Name4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCC(O)CNC[C@H](O)c3ccc(O)c(O)c3)c21
InChIInChI=1S/C27H29N7O6/c1-2-34-25-21(39-14-17(35)11-29-12-20(38)16-8-9-18(36)19(37)10-16)13-30-22(15-6-4-3-5-7-15)23(25)31-27(34)24-26(28)33-40-32-24/h3-10,13,17,20,29,35-38H,2,11-12,14H2,1H3,(H2,28,33)/t17?,20-/m0/s1
InChIKeyBBZSNHWKHQQURP-OZBJMMHXSA-N
XLogP2.22
TPSA197.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol (CID 69299215) is 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol is CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCC(O)CNC[C@H](O)c3ccc(O)c(O)c3)c21.
What is the InChIKey of 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is BBZSNHWKHQQURP-OZBJMMHXSA-N. The full InChI is InChI=1S/C27H29N7O6/c1-2-34-25-21(39-14-17(35)11-29-12-20(38)16-8-9-18(36)19(37)10-16)13-30-22(15-6-4-3-5-7-15)23(25)31-27(34)24-26(28)33-40-32-24/h3-10,13,17,20,29,35-38H,2,11-12,14H2,1H3,(H2,28,33)/t17?,20-/m0/s1.
What are the key properties of 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol?
4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 547.57 g/mol, XLogP of 2.22, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxy-2-hydroxypropyl]amino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 69299215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).