1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

C19H25N5O — CID 50962295

IUPAC1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]cnc2C1C1=CCCN(CCn2cccc2)C1
InChIInChI=1S/C19H25N5O/c1-15(25)24-10-6-17-18(21-14-20-17)19(24)16-5-4-9-23(13-16)12-11-22-7-2-3-8-22/h2-3,5,7-8,14,19H,4,6,9-13H2,1H3,(H,20,21)
InChIKeyBQUBPVNHHIFNHR-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.99
Rot. Bonds4

About 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 50962295) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
PubChem CID50962295
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]cnc2C1C1=CCCN(CCn2cccc2)C1
InChIInChI=1S/C19H25N5O/c1-15(25)24-10-6-17-18(21-14-20-17)19(24)16-5-4-9-23(13-16)12-11-22-7-2-3-8-22/h2-3,5,7-8,14,19H,4,6,9-13H2,1H3,(H,20,21)
InChIKeyBQUBPVNHHIFNHR-UHFFFAOYSA-N
XLogP1.99
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (CID 50962295) is 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]cnc2C1C1=CCCN(CCn2cccc2)C1.
What is the InChIKey of 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is BQUBPVNHHIFNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-15(25)24-10-6-17-18(21-14-20-17)19(24)16-5-4-9-23(13-16)12-11-22-7-2-3-8-22/h2-3,5,7-8,14,19H,4,6,9-13H2,1H3,(H,20,21).
What are the key properties of 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 50962295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).