4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate

C47H55N7O5 — CID 87958501

IUPAC4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
SMILESCCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)OC(=O)CCCN3CCC(c4cn(Cc5ccccn5)c5ncccc45)CC3)CC2)c2ccncc21
InChIInChI=1S/C47H55N7O5/c1-2-57-29-28-53-33-41(38-14-21-48-31-43(38)53)35-17-25-52(26-18-35)27-30-58-44-12-4-3-10-40(44)47(56)59-45(55)13-8-22-51-23-15-36(16-24-51)42-34-54(32-37-9-5-6-19-49-37)46-39(42)11-7-20-50-46/h3-7,9-12,14,19-21,31,33-36H,2,8,13,15-18,22-30,32H2,1H3
InChIKeyOGTJJZCEGFNLSS-UHFFFAOYSA-N
MW798.00 g/mol
LogP7.47
Rot. Bonds17

About 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate

4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (PubChem CID 87958501) has the molecular formula C47H55N7O5 and a molecular weight of 798.00 g/mol. Its IUPAC name is 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Name4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
PubChem CID87958501
Molecular FormulaC47H55N7O5
Molecular Weight798.00 g/mol
Exact Mass797.43
IUPAC Name4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
SMILESCCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)OC(=O)CCCN3CCC(c4cn(Cc5ccccn5)c5ncccc45)CC3)CC2)c2ccncc21
InChIInChI=1S/C47H55N7O5/c1-2-57-29-28-53-33-41(38-14-21-48-31-43(38)53)35-17-25-52(26-18-35)27-30-58-44-12-4-3-10-40(44)47(56)59-45(55)13-8-22-51-23-15-36(16-24-51)42-34-54(32-37-9-5-6-19-49-37)46-39(42)11-7-20-50-46/h3-7,9-12,14,19-21,31,33-36H,2,8,13,15-18,22-30,32H2,1H3
InChIKeyOGTJJZCEGFNLSS-UHFFFAOYSA-N
XLogP7.47
TPSA116.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.00
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
The IUPAC name of 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (CID 87958501) is 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.
What is the SMILES notation for 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
The canonical SMILES for 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)OC(=O)CCCN3CCC(c4cn(Cc5ccccn5)c5ncccc45)CC3)CC2)c2ccncc21.
What is the InChIKey of 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
The InChIKey is OGTJJZCEGFNLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N7O5/c1-2-57-29-28-53-33-41(38-14-21-48-31-43(38)53)35-17-25-52(26-18-35)27-30-58-44-12-4-3-10-40(44)47(56)59-45(55)13-8-22-51-23-15-36(16-24-51)42-34-54(32-37-9-5-6-19-49-37)46-39(42)11-7-20-50-46/h3-7,9-12,14,19-21,31,33-36H,2,8,13,15-18,22-30,32H2,1H3.
What are the key properties of 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate has a molecular weight of 798.00 g/mol, XLogP of 7.47, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]butanoyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 87958501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).