2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

C17H24N4O4 — CID 144512998

IUPAC2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESC=C(O)C1CCN(CC(=O)NCc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIInChI=1S/C17H24N4O4/c1-11(22)12-2-5-21(6-3-12)9-16(23)18-8-15-19-14-4-7-25-10-13(14)17(24)20-15/h12,22H,1-10H2,(H,18,23)(H,19,20,24)
InChIKeyVQWQWRYNTLYLPQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.24
Rot. Bonds5

About 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 144512998) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID144512998
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESC=C(O)C1CCN(CC(=O)NCc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIInChI=1S/C17H24N4O4/c1-11(22)12-2-5-21(6-3-12)9-16(23)18-8-15-19-14-4-7-25-10-13(14)17(24)20-15/h12,22H,1-10H2,(H,18,23)(H,19,20,24)
InChIKeyVQWQWRYNTLYLPQ-UHFFFAOYSA-N
XLogP0.24
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(2-Oxo-2-((4-oxo-4,5,7,8-tetrahydro-3H-pyrano[4,3-d]pyrimidin-2-yl)methylamino)ethyl)piperidine-4-carboxylic acid
CID 136627188
Methyl 1-(2-oxo-2-((4-oxo-4,5,7,8-tetrahydro-3H-pyrano[4,3-d]pyrimidin-2-yl)methylamino)ethyl)piperidine-4-carboxylate
CID 136627229
2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
CID 136964669
2-(4-acetylpiperidin-1-yl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
CID 137147831
1-[2-Oxo-4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butyl]piperidine-4-carboxylic acid
CID 157895464

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (CID 144512998) is 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is C=C(O)C1CCN(CC(=O)NCc2nc3c(c(=O)[nH]2)COCC3)CC1.
What is the InChIKey of 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is VQWQWRYNTLYLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-11(22)12-2-5-21(6-3-12)9-16(23)18-8-15-19-14-4-7-25-10-13(14)17(24)20-15/h12,22H,1-10H2,(H,18,23)(H,19,20,24).
What are the key properties of 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 348.40 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethenyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 144512998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).