(3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide

C16H21N4O2+ — CID 8709719

IUPAC(3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESCc1cccc2nc(C[NH+]3CCC[C@@H](C(N)=O)C3)cc(=O)n12
InChIInChI=1S/C16H20N4O2/c1-11-4-2-6-14-18-13(8-15(21)20(11)14)10-19-7-3-5-12(9-19)16(17)22/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H2,17,22)/p+1/t12-/m1/s1
InChIKeyHZECTWCPODBHTD-GFCCVEGCSA-O
MW301.37 g/mol
LogP-0.72
Rot. Bonds3

About (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide

(3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 8709719) has the molecular formula C16H21N4O2+ and a molecular weight of 301.37 g/mol. Its IUPAC name is (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID8709719
Molecular FormulaC16H21N4O2+
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name(3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESCc1cccc2nc(C[NH+]3CCC[C@@H](C(N)=O)C3)cc(=O)n12
InChIInChI=1S/C16H20N4O2/c1-11-4-2-6-14-18-13(8-15(21)20(11)14)10-19-7-3-5-12(9-19)16(17)22/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H2,17,22)/p+1/t12-/m1/s1
InChIKeyHZECTWCPODBHTD-GFCCVEGCSA-O
XLogP-0.72
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide (CID 8709719) is (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide is Cc1cccc2nc(C[NH+]3CCC[C@@H](C(N)=O)C3)cc(=O)n12.
What is the InChIKey of (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is HZECTWCPODBHTD-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H20N4O2/c1-11-4-2-6-14-18-13(8-15(21)20(11)14)10-19-7-3-5-12(9-19)16(17)22/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H2,17,22)/p+1/t12-/m1/s1.
What are the key properties of (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8709719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).