3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

C21H20N4 — CID 10449184

IUPAC3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESC(=C1\CCCN=C1c1cccnc1)\c1cccn1Cc1ccncc1
InChIInChI=1S/C21H20N4/c1-5-19(15-23-9-1)21-18(4-2-10-24-21)14-20-6-3-13-25(20)16-17-7-11-22-12-8-17/h1,3,5-9,11-15H,2,4,10,16H2/b18-14+
InChIKeyATZHMUUOHPTAFK-NBVRZTHBSA-N
MW328.42 g/mol
LogP3.99
Rot. Bonds4

About 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (PubChem CID 10449184) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.

Molecular Properties

Compound Name3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
PubChem CID10449184
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESC(=C1\CCCN=C1c1cccnc1)\c1cccn1Cc1ccncc1
InChIInChI=1S/C21H20N4/c1-5-19(15-23-9-1)21-18(4-2-10-24-21)14-20-6-3-13-25(20)16-17-7-11-22-12-8-17/h1,3,5-9,11-15H,2,4,10,16H2/b18-14+
InChIKeyATZHMUUOHPTAFK-NBVRZTHBSA-N
XLogP3.99
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The IUPAC name of 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (CID 10449184) is 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.
What is the SMILES notation for 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The canonical SMILES for 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is C(=C1\CCCN=C1c1cccnc1)\c1cccn1Cc1ccncc1.
What is the InChIKey of 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The InChIKey is ATZHMUUOHPTAFK-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H20N4/c1-5-19(15-23-9-1)21-18(4-2-10-24-21)14-20-6-3-13-25(20)16-17-7-11-22-12-8-17/h1,3,5-9,11-15H,2,4,10,16H2/b18-14+.
What are the key properties of 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine has a molecular weight of 328.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is sourced from PubChem (CID 10449184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).