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

C28H29ClN4O5 — CID 118424652

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCN(C)CCOc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H29ClN4O5/c1-33(2)11-12-35-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24-20(29)13-21-27(31-24)32-28(30-21)38-23-15-37-25-22(34)14-36-26(23)25/h3-10,13,22-23,25-26,34H,11-12,14-15H2,1-2H3,(H,30,31,32)/t22-,23-,25-,26-/m1/s1
InChIKeyIVMMOVJWZWKVMT-OQUNMALSSA-N
MW537.02 g/mol
LogP3.79
Rot. Bonds8

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]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-[2-(dimethylamino)ethoxy]phenyl]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 118424652) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]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-[2-(dimethylamino)ethoxy]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118424652
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCN(C)CCOc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H29ClN4O5/c1-33(2)11-12-35-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24-20(29)13-21-27(31-24)32-28(30-21)38-23-15-37-25-22(34)14-36-26(23)25/h3-10,13,22-23,25-26,34H,11-12,14-15H2,1-2H3,(H,30,31,32)/t22-,23-,25-,26-/m1/s1
InChIKeyIVMMOVJWZWKVMT-OQUNMALSSA-N
XLogP3.79
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]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-[2-(dimethylamino)ethoxy]phenyl]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-[2-(dimethylamino)ethoxy]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118424652) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]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-[2-(dimethylamino)ethoxy]phenyl]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-[2-(dimethylamino)ethoxy]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CN(C)CCOc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]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 IVMMOVJWZWKVMT-OQUNMALSSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-33(2)11-12-35-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24-20(29)13-21-27(31-24)32-28(30-21)38-23-15-37-25-22(34)14-36-26(23)25/h3-10,13,22-23,25-26,34H,11-12,14-15H2,1-2H3,(H,30,31,32)/t22-,23-,25-,26-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]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-[2-(dimethylamino)ethoxy]phenyl]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 537.02 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 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-[2-(dimethylamino)ethoxy]phenyl]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 118424652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).