2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one

C29H38N4O — CID 142511055

IUPAC2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C1C=CC(c2cc(=O)n3cc(C4CCN(CCC)CC4)ccc3n2)=CN1/C=C(/C)C(C)CC
InChIInChI=1S/C29H38N4O/c1-6-14-31-15-12-24(13-16-31)25-10-11-28-30-27(17-29(34)33(28)20-25)26-9-8-23(5)32(19-26)18-22(4)21(3)7-2/h8-11,17-21,24H,5-7,12-16H2,1-4H3/b22-18-
InChIKeyXIYSGGWMBHXDQA-PYCFMQQDSA-N
MW458.65 g/mol
LogP5.96
Rot. Bonds7

About 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one

2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511055) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511055
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C1C=CC(c2cc(=O)n3cc(C4CCN(CCC)CC4)ccc3n2)=CN1/C=C(/C)C(C)CC
InChIInChI=1S/C29H38N4O/c1-6-14-31-15-12-24(13-16-31)25-10-11-28-30-27(17-29(34)33(28)20-25)26-9-8-23(5)32(19-26)18-22(4)21(3)7-2/h8-11,17-21,24H,5-7,12-16H2,1-4H3/b22-18-
InChIKeyXIYSGGWMBHXDQA-PYCFMQQDSA-N
XLogP5.96
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (CID 142511055) is 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is C=C1C=CC(c2cc(=O)n3cc(C4CCN(CCC)CC4)ccc3n2)=CN1/C=C(/C)C(C)CC.
What is the InChIKey of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XIYSGGWMBHXDQA-PYCFMQQDSA-N. The full InChI is InChI=1S/C29H38N4O/c1-6-14-31-15-12-24(13-16-31)25-10-11-28-30-27(17-29(34)33(28)20-25)26-9-8-23(5)32(19-26)18-22(4)21(3)7-2/h8-11,17-21,24H,5-7,12-16H2,1-4H3/b22-18-.
What are the key properties of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 458.65 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).