[(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C19H23N3O3 — CID 70793673

IUPAC[(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESO=C(O[C@H]1CCOC1)c1cnc2[nH]ccc2c1N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H23N3O3/c23-19(25-13-4-6-24-10-13)15-9-21-18-14(3-5-20-18)17(15)22-16-8-11-1-2-12(16)7-11/h3,5,9,11-13,16H,1-2,4,6-8,10H2,(H2,20,21,22)/t11-,12+,13+,16+/m1/s1
InChIKeyPQDSOHSBILZRNZ-DVZHBHJUSA-N
MW341.41 g/mol
LogP3.11
Rot. Bonds4

About [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

[(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 70793673) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID70793673
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESO=C(O[C@H]1CCOC1)c1cnc2[nH]ccc2c1N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H23N3O3/c23-19(25-13-4-6-24-10-13)15-9-21-18-14(3-5-20-18)17(15)22-16-8-11-1-2-12(16)7-11/h3,5,9,11-13,16H,1-2,4,6-8,10H2,(H2,20,21,22)/t11-,12+,13+,16+/m1/s1
InChIKeyPQDSOHSBILZRNZ-DVZHBHJUSA-N
XLogP3.11
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 70793673) is [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is O=C(O[C@H]1CCOC1)c1cnc2[nH]ccc2c1N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is PQDSOHSBILZRNZ-DVZHBHJUSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-19(25-13-4-6-24-10-13)15-9-21-18-14(3-5-20-18)17(15)22-16-8-11-1-2-12(16)7-11/h3,5,9,11-13,16H,1-2,4,6-8,10H2,(H2,20,21,22)/t11-,12+,13+,16+/m1/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
[(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 70793673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).