2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine

C27H24ClN3O4 — CID 90067327

IUPAC2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine
SMILESC=CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C27H24ClN3O4/c1-2-12-32-21-14-33-25-22(15-34-24(21)25)35-27-29-20-13-19(28)23(30-26(20)31-27)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,13,21-22,24-25H,1,12,14-15H2,(H,29,30,31)/t21-,22-,24-,25-/m1/s1
InChIKeyWKDWBQBJHGLXAD-WMMXXEOUSA-N
MW489.96 g/mol
LogP5.06
Rot. Bonds7

About 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine

2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine (PubChem CID 90067327) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine
PubChem CID90067327
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine
SMILESC=CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C27H24ClN3O4/c1-2-12-32-21-14-33-25-22(15-34-24(21)25)35-27-29-20-13-19(28)23(30-26(20)31-27)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,13,21-22,24-25H,1,12,14-15H2,(H,29,30,31)/t21-,22-,24-,25-/m1/s1
InChIKeyWKDWBQBJHGLXAD-WMMXXEOUSA-N
XLogP5.06
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine (CID 90067327) is 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine is C=CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is WKDWBQBJHGLXAD-WMMXXEOUSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-2-12-32-21-14-33-25-22(15-34-24(21)25)35-27-29-20-13-19(28)23(30-26(20)31-27)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,13,21-22,24-25H,1,12,14-15H2,(H,29,30,31)/t21-,22-,24-,25-/m1/s1.
What are the key properties of 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine?
2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 489.96 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 90067327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).