2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one

C22H28N4O — CID 142510988

IUPAC2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(/C=C\C(=C/C)c1cc(=O)n2cc(C3CCNCC3)ccc2n1)N(C)C
InChIInChI=1S/C22H28N4O/c1-5-17(7-6-16(2)25(3)4)20-14-22(27)26-15-19(8-9-21(26)24-20)18-10-12-23-13-11-18/h5-9,14-15,18,23H,2,10-13H2,1,3-4H3/b7-6-,17-5+
InChIKeyKNGOWTGOHGLXHA-MPCKZZPMSA-N
MW364.49 g/mol
LogP3.20
Rot. Bonds5

About 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one

2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 142510988) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID142510988
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(/C=C\C(=C/C)c1cc(=O)n2cc(C3CCNCC3)ccc2n1)N(C)C
InChIInChI=1S/C22H28N4O/c1-5-17(7-6-16(2)25(3)4)20-14-22(27)26-15-19(8-9-21(26)24-20)18-10-12-23-13-11-18/h5-9,14-15,18,23H,2,10-13H2,1,3-4H3/b7-6-,17-5+
InChIKeyKNGOWTGOHGLXHA-MPCKZZPMSA-N
XLogP3.20
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one (CID 142510988) is 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one is C=C(/C=C\C(=C/C)c1cc(=O)n2cc(C3CCNCC3)ccc2n1)N(C)C.
What is the InChIKey of 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KNGOWTGOHGLXHA-MPCKZZPMSA-N. The full InChI is InChI=1S/C22H28N4O/c1-5-17(7-6-16(2)25(3)4)20-14-22(27)26-15-19(8-9-21(26)24-20)18-10-12-23-13-11-18/h5-9,14-15,18,23H,2,10-13H2,1,3-4H3/b7-6-,17-5+.
What are the key properties of 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one?
2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 364.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-6-(dimethylamino)hepta-2,4,6-trien-3-yl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142510988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).