[6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone

C23H23N5O2 — CID 70842481

IUPAC[6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)C1CNc2nc(Nc3ccc(N4CCOCC4)cc3)ccc21
InChIInChI=1S/C23H23N5O2/c29-22(16-2-1-9-24-14-16)20-15-25-23-19(20)7-8-21(27-23)26-17-3-5-18(6-4-17)28-10-12-30-13-11-28/h1-9,14,20H,10-13,15H2,(H2,25,26,27)
InChIKeyLXESUZSUESAAMM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.45
Rot. Bonds5

About [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone

[6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone (PubChem CID 70842481) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
PubChem CID70842481
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name[6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)C1CNc2nc(Nc3ccc(N4CCOCC4)cc3)ccc21
InChIInChI=1S/C23H23N5O2/c29-22(16-2-1-9-24-14-16)20-15-25-23-19(20)7-8-21(27-23)26-17-3-5-18(6-4-17)28-10-12-30-13-11-28/h1-9,14,20H,10-13,15H2,(H2,25,26,27)
InChIKeyLXESUZSUESAAMM-UHFFFAOYSA-N
XLogP3.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone (CID 70842481) is [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)C1CNc2nc(Nc3ccc(N4CCOCC4)cc3)ccc21.
What is the InChIKey of [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The InChIKey is LXESUZSUESAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-22(16-2-1-9-24-14-16)20-15-25-23-19(20)7-8-21(27-23)26-17-3-5-18(6-4-17)28-10-12-30-13-11-28/h1-9,14,20H,10-13,15H2,(H2,25,26,27).
What are the key properties of [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
[6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone has a molecular weight of 401.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 70842481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).