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

C16H21N4O2+ — CID 8709715

IUPAC(3S)-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-/m0/s1
InChIKeyHZECTWCPODBHTD-LBPRGKRZSA-O
MW301.37 g/mol
LogP-0.72
Rot. Bonds3

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

(3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 8709715) has the molecular formula C16H21N4O2+ and a molecular weight of 301.37 g/mol. Its IUPAC name is (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID8709715
Molecular FormulaC16H21N4O2+
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name(3S)-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-/m0/s1
InChIKeyHZECTWCPODBHTD-LBPRGKRZSA-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

Analyze (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

6-Methyl-2-[(3-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42891681
1-cyclopentyl-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-piperidinecarboxamide
CID 136216795
1'-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1,4'-bipiperidine-3-carboxamide
CID 136147228
[1-(2-Methyl-1,5-dihydroimidazo[4,5-b]azepin-5-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 126515406
1-[(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
CID 8483618
6-methyl-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8541863
6-methyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8541864
6-methyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8541876
6-methyl-2-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8541877
2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8543384
2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8543385
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8543398

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide (CID 8709715) is (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-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 (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is HZECTWCPODBHTD-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide?
(3S)-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 (3S)-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8709715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).