2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol

C27H34ClN3O4 — CID 130181602

IUPAC2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol
SMILESCCC[C@@]1(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)OC[C@@H](CCO)C1C
InChIInChI=1S/C27H34ClN3O4/c1-3-9-27(18(2)20(8-12-32)17-34-27)35-25-16-24-23(29-25)15-22(28)26(30-24)19-4-6-21(7-5-19)31-10-13-33-14-11-31/h4-7,15-16,18,20,29,32H,3,8-14,17H2,1-2H3/t18?,20-,27+/m1/s1
InChIKeyZOPMJILLNYBEGQ-GSCPAWFPSA-N
MW500.04 g/mol
LogP5.26
Rot. Bonds8

About 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol

2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol (PubChem CID 130181602) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol
PubChem CID130181602
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol
SMILESCCC[C@@]1(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)OC[C@@H](CCO)C1C
InChIInChI=1S/C27H34ClN3O4/c1-3-9-27(18(2)20(8-12-32)17-34-27)35-25-16-24-23(29-25)15-22(28)26(30-24)19-4-6-21(7-5-19)31-10-13-33-14-11-31/h4-7,15-16,18,20,29,32H,3,8-14,17H2,1-2H3/t18?,20-,27+/m1/s1
InChIKeyZOPMJILLNYBEGQ-GSCPAWFPSA-N
XLogP5.26
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol with MolForge

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Related Compounds

(3R,3aR,6R)-6-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145024160
2-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]ethanol
CID 90435460
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679108
6-[[6-chloro-5-[4-[4-(1-hydroxypropan-2-yloxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813384
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 145357520
5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-2-ol
CID 126576211
6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-2-thiolate;yttrium
CID 140612179
(3R,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618756
3-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutan-1-amine
CID 90160685
1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 118629624
4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane
CID 145357797
1-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]piperidine-3-carboxylic acid
CID 71492583

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol?
The IUPAC name of 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol (CID 130181602) is 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol?
The canonical SMILES for 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol is CCC[C@@]1(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)OC[C@@H](CCO)C1C.
What is the InChIKey of 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol?
The InChIKey is ZOPMJILLNYBEGQ-GSCPAWFPSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-3-9-27(18(2)20(8-12-32)17-34-27)35-25-16-24-23(29-25)15-22(28)26(30-24)19-4-6-21(7-5-19)31-10-13-33-14-11-31/h4-7,15-16,18,20,29,32H,3,8-14,17H2,1-2H3/t18?,20-,27+/m1/s1.
What are the key properties of 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol?
2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol has a molecular weight of 500.04 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-4-methyl-5-propyloxolan-3-yl]ethanol is sourced from PubChem (CID 130181602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).