2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one

C24H31N3O — CID 142511316

IUPAC2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/C(=C\C(=CC)c1cc(=O)n2cc(C3CCN(C)CC3)ccc2n1)CC
InChIInChI=1S/C24H31N3O/c1-6-18(17(3)4)14-19(7-2)22-15-24(28)27-16-21(8-9-23(27)25-22)20-10-12-26(5)13-11-20/h7-9,14-16,20H,3,6,10-13H2,1-2,4-5H3/b18-14-,19-7?
InChIKeyBVJINGNHYMFAOG-ZWVCIOSBSA-N
MW377.53 g/mol
LogP4.82
Rot. Bonds5

About 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one

2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511316) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511316
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/C(=C\C(=CC)c1cc(=O)n2cc(C3CCN(C)CC3)ccc2n1)CC
InChIInChI=1S/C24H31N3O/c1-6-18(17(3)4)14-19(7-2)22-15-24(28)27-16-21(8-9-23(27)25-22)20-10-12-26(5)13-11-20/h7-9,14-16,20H,3,6,10-13H2,1-2,4-5H3/b18-14-,19-7?
InChIKeyBVJINGNHYMFAOG-ZWVCIOSBSA-N
XLogP4.82
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (CID 142511316) is 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is C=C(C)/C(=C\C(=CC)c1cc(=O)n2cc(C3CCN(C)CC3)ccc2n1)CC.
What is the InChIKey of 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BVJINGNHYMFAOG-ZWVCIOSBSA-N. The full InChI is InChI=1S/C24H31N3O/c1-6-18(17(3)4)14-19(7-2)22-15-24(28)27-16-21(8-9-23(27)25-22)20-10-12-26(5)13-11-20/h7-9,14-16,20H,3,6,10-13H2,1-2,4-5H3/b18-14-,19-7?.
What are the key properties of 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 377.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).