(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C28H27ClN4O5 — CID 73211772

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccc(C5CNCCO5)cc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C28H27ClN4O5/c29-19-11-20-27(33-28(31-20)38-23-14-37-25-21(34)13-36-26(23)25)32-24(19)18-7-3-16(4-8-18)15-1-5-17(6-2-15)22-12-30-9-10-35-22/h1-8,11,21-23,25-26,30,34H,9-10,12-14H2,(H,31,32,33)/t21-,22?,23-,25-,26-/m1/s1
InChIKeyOVKPOUHOEFKASA-YZIGLVHXSA-N
MW535.00 g/mol
LogP3.51
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 73211772) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID73211772
Molecular FormulaC28H27ClN4O5
Molecular Weight535.00 g/mol
Exact Mass534.17
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccc(C5CNCCO5)cc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C28H27ClN4O5/c29-19-11-20-27(33-28(31-20)38-23-14-37-25-21(34)13-36-26(23)25)32-24(19)18-7-3-16(4-8-18)15-1-5-17(6-2-15)22-12-30-9-10-35-22/h1-8,11,21-23,25-26,30,34H,9-10,12-14H2,(H,31,32,33)/t21-,22?,23-,25-,26-/m1/s1
InChIKeyOVKPOUHOEFKASA-YZIGLVHXSA-N
XLogP3.51
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 73211772) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccc(C5CNCCO5)cc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is OVKPOUHOEFKASA-YZIGLVHXSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c29-19-11-20-27(33-28(31-20)38-23-14-37-25-21(34)13-36-26(23)25)32-24(19)18-7-3-16(4-8-18)15-1-5-17(6-2-15)22-12-30-9-10-35-22/h1-8,11,21-23,25-26,30,34H,9-10,12-14H2,(H,31,32,33)/t21-,22?,23-,25-,26-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 535.00 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 73211772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).