benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

C22H24N4O2 — CID 56967198

IUPACbenzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2C1CCN2c1ccnc2[nH]ccc12
InChIInChI=1S/C22H24N4O2/c27-22(28-15-16-5-2-1-3-6-16)26-13-4-7-19-20(26)10-14-25(19)18-9-12-24-21-17(18)8-11-23-21/h1-3,5-6,8-9,11-12,19-20H,4,7,10,13-15H2,(H,23,24)
InChIKeySAEXXCWQWXLWCZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.94
Rot. Bonds3

About benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (PubChem CID 56967198) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
PubChem CID56967198
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namebenzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2C1CCN2c1ccnc2[nH]ccc12
InChIInChI=1S/C22H24N4O2/c27-22(28-15-16-5-2-1-3-6-16)26-13-4-7-19-20(26)10-14-25(19)18-9-12-24-21-17(18)8-11-23-21/h1-3,5-6,8-9,11-12,19-20H,4,7,10,13-15H2,(H,23,24)
InChIKeySAEXXCWQWXLWCZ-UHFFFAOYSA-N
XLogP3.94
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The IUPAC name of benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (CID 56967198) is benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is O=C(OCc1ccccc1)N1CCCC2C1CCN2c1ccnc2[nH]ccc12.
What is the InChIKey of benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The InChIKey is SAEXXCWQWXLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-22(28-15-16-5-2-1-3-6-16)26-13-4-7-19-20(26)10-14-25(19)18-9-12-24-21-17(18)8-11-23-21/h1-3,5-6,8-9,11-12,19-20H,4,7,10,13-15H2,(H,23,24).
What are the key properties of benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 56967198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).