3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide

C21H21ClN4O6 — CID 144737665

IUPAC3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2nc3nc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)[nH]c3cc2Cl)c1
InChIInChI=1S/C21H21ClN4O6/c1-26(2)20(28)10-4-3-5-11(6-10)31-19-12(22)7-13-18(24-19)25-21(23-13)32-15-9-30-16-14(27)8-29-17(15)16/h3-7,14-17,27H,8-9H2,1-2H3,(H,23,24,25)/t14-,15-,16?,17-/m1/s1
InChIKeyBHPOKDRUHGQJAT-FRBBGCKASA-N
MW460.87 g/mol
LogP2.01
Rot. Bonds5

About 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide

3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 144737665) has the molecular formula C21H21ClN4O6 and a molecular weight of 460.87 g/mol. Its IUPAC name is 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide
PubChem CID144737665
Molecular FormulaC21H21ClN4O6
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2nc3nc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)[nH]c3cc2Cl)c1
InChIInChI=1S/C21H21ClN4O6/c1-26(2)20(28)10-4-3-5-11(6-10)31-19-12(22)7-13-18(24-19)25-21(23-13)32-15-9-30-16-14(27)8-29-17(15)16/h3-7,14-17,27H,8-9H2,1-2H3,(H,23,24,25)/t14-,15-,16?,17-/m1/s1
InChIKeyBHPOKDRUHGQJAT-FRBBGCKASA-N
XLogP2.01
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N-[2-(dimethylamino)ethyl]benzamide
CID 144737774
N-[[3-[[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]phenyl]methyl]acetamide
CID 144737724
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-hydroxyphenoxy)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737409
N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-3-methoxybenzamide
CID 130391439
N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]benzamide
CID 130391381
N-[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorobenzamide
CID 145072597
4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide
CID 144737689
4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-cyclopropyl-3,5-difluoro-N-methylbenzamide;ethane;propane
CID 144737666
(3R,6R,6aR)-6-[[6-chloro-5-[(2-fluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737641
(3R,6R,6aR)-6-[[6-chloro-5-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737407
(3R,3aR,6R,6aR)-6-[(5-benzyl-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159710766
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide (CID 144737665) is 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Oc2nc3nc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)[nH]c3cc2Cl)c1.
What is the InChIKey of 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is BHPOKDRUHGQJAT-FRBBGCKASA-N. The full InChI is InChI=1S/C21H21ClN4O6/c1-26(2)20(28)10-4-3-5-11(6-10)31-19-12(22)7-13-18(24-19)25-21(23-13)32-15-9-30-16-14(27)8-29-17(15)16/h3-7,14-17,27H,8-9H2,1-2H3,(H,23,24,25)/t14-,15-,16?,17-/m1/s1.
What are the key properties of 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide?
3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 460.87 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 144737665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).