1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid

C16H22N4O5 — CID 136627188

IUPAC1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C16H22N4O5/c21-14(8-20-4-1-10(2-5-20)16(23)24)17-7-13-18-12-3-6-25-9-11(12)15(22)19-13/h10H,1-9H2,(H,17,21)(H,23,24)(H,18,19,22)
InChIKeyMXXCFQBDHYOQNG-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.74
Rot. Bonds5

About 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid

1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid (PubChem CID 136627188) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid
PubChem CID136627188
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C16H22N4O5/c21-14(8-20-4-1-10(2-5-20)16(23)24)17-7-13-18-12-3-6-25-9-11(12)15(22)19-13/h10H,1-9H2,(H,17,21)(H,23,24)(H,18,19,22)
InChIKeyMXXCFQBDHYOQNG-UHFFFAOYSA-N
XLogP-0.74
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid (CID 136627188) is 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid is O=C(CN1CCC(C(=O)O)CC1)NCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid?
The InChIKey is MXXCFQBDHYOQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c21-14(8-20-4-1-10(2-5-20)16(23)24)17-7-13-18-12-3-6-25-9-11(12)15(22)19-13/h10H,1-9H2,(H,17,21)(H,23,24)(H,18,19,22).
What are the key properties of 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid?
1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136627188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).