oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C20H24N6O3 — CID 142563309

IUPACoxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cnc(-c2cc3c(N4CCN(C(=O)OC5CCOC5)CC4)ccnc3[nH]2)c1
InChIInChI=1S/C20H24N6O3/c1-24-11-17(22-13-24)16-10-15-18(2-4-21-19(15)23-16)25-5-7-26(8-6-25)20(27)29-14-3-9-28-12-14/h2,4,10-11,13-14H,3,5-9,12H2,1H3,(H,21,23)
InChIKeyGQKPNXQTNLZGJC-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.01
Rot. Bonds3

About oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 142563309) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID142563309
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nameoxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cnc(-c2cc3c(N4CCN(C(=O)OC5CCOC5)CC4)ccnc3[nH]2)c1
InChIInChI=1S/C20H24N6O3/c1-24-11-17(22-13-24)16-10-15-18(2-4-21-19(15)23-16)25-5-7-26(8-6-25)20(27)29-14-3-9-28-12-14/h2,4,10-11,13-14H,3,5-9,12H2,1H3,(H,21,23)
InChIKeyGQKPNXQTNLZGJC-UHFFFAOYSA-N
XLogP2.01
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 142563309) is oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cn1cnc(-c2cc3c(N4CCN(C(=O)OC5CCOC5)CC4)ccnc3[nH]2)c1.
What is the InChIKey of oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is GQKPNXQTNLZGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-24-11-17(22-13-24)16-10-15-18(2-4-21-19(15)23-16)25-5-7-26(8-6-25)20(27)29-14-3-9-28-12-14/h2,4,10-11,13-14H,3,5-9,12H2,1H3,(H,21,23).
What are the key properties of oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142563309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).