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

C21H23N5O2 — CID 56967632

IUPACbenzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H23N5O2/c27-21(28-13-15-5-2-1-3-6-15)26-11-4-7-17-18(26)9-12-25(17)20-16-8-10-22-19(16)23-14-24-20/h1-3,5-6,8,10,14,17-18H,4,7,9,11-13H2,(H,22,23,24)
InChIKeySZHLRQPLYAYSOT-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.34
Rot. Bonds3

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

benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (PubChem CID 56967632) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
PubChem CID56967632
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Namebenzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H23N5O2/c27-21(28-13-15-5-2-1-3-6-15)26-11-4-7-17-18(26)9-12-25(17)20-16-8-10-22-19(16)23-14-24-20/h1-3,5-6,8,10,14,17-18H,4,7,9,11-13H2,(H,22,23,24)
InChIKeySZHLRQPLYAYSOT-UHFFFAOYSA-N
XLogP3.34
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The IUPAC name of benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (CID 56967632) is benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is O=C(OCc1ccccc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12.
What is the InChIKey of benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The InChIKey is SZHLRQPLYAYSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-21(28-13-15-5-2-1-3-6-15)26-11-4-7-17-18(26)9-12-25(17)20-16-8-10-22-19(16)23-14-24-20/h1-3,5-6,8,10,14,17-18H,4,7,9,11-13H2,(H,22,23,24).
What are the key properties of benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 56967632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).