ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C24H28N4O4 — CID 155221785

IUPACethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3[nH]c(-c4ccc([C@]5(O)CCOC5)cc4)cc23)CC1
InChIInChI=1S/C24H28N4O4/c1-2-32-23(29)28-12-10-27(11-13-28)21-7-9-25-22-19(21)15-20(26-22)17-3-5-18(6-4-17)24(30)8-14-31-16-24/h3-7,9,15,30H,2,8,10-14,16H2,1H3,(H,25,26)/t24-/m0/s1
InChIKeyWTTYZMHGQGRVNN-DEOSSOPVSA-N
MW436.51 g/mol
LogP3.12
Rot. Bonds4

About ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 155221785) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID155221785
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3[nH]c(-c4ccc([C@]5(O)CCOC5)cc4)cc23)CC1
InChIInChI=1S/C24H28N4O4/c1-2-32-23(29)28-12-10-27(11-13-28)21-7-9-25-22-19(21)15-20(26-22)17-3-5-18(6-4-17)24(30)8-14-31-16-24/h3-7,9,15,30H,2,8,10-14,16H2,1H3,(H,25,26)/t24-/m0/s1
InChIKeyWTTYZMHGQGRVNN-DEOSSOPVSA-N
XLogP3.12
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;oxolan-3-ol
CID 142563189
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026
oxetan-3-yl 4-[2-(4,5-dimethyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570213
oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138569999
oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 155221723
oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570497
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 142563309
oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570259
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 155221785) is ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc3[nH]c(-c4ccc([C@]5(O)CCOC5)cc4)cc23)CC1.
What is the InChIKey of ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is WTTYZMHGQGRVNN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-2-32-23(29)28-12-10-27(11-13-28)21-7-9-25-22-19(21)15-20(26-22)17-3-5-18(6-4-17)24(30)8-14-31-16-24/h3-7,9,15,30H,2,8,10-14,16H2,1H3,(H,25,26)/t24-/m0/s1.
What are the key properties of ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155221785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).