3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride

C17H21ClN4O2 — CID 154920517

IUPAC3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCl.O=C(c1cnc2ccccn2c1=O)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C17H20N4O2.ClH/c22-16(20-9-6-14-12(11-20)4-3-7-18-14)13-10-19-15-5-1-2-8-21(15)17(13)23;/h1-2,5,8,10,12,14,18H,3-4,6-7,9,11H2;1H/t12-,14+;/m1./s1
InChIKeyVMTJYTKNVCXURF-OJMBIDBESA-N
MW348.83 g/mol
LogP1.33
Rot. Bonds1

About 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride

3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride (PubChem CID 154920517) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
PubChem CID154920517
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCl.O=C(c1cnc2ccccn2c1=O)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C17H20N4O2.ClH/c22-16(20-9-6-14-12(11-20)4-3-7-18-14)13-10-19-15-5-1-2-8-21(15)17(13)23;/h1-2,5,8,10,12,14,18H,3-4,6-7,9,11H2;1H/t12-,14+;/m1./s1
InChIKeyVMTJYTKNVCXURF-OJMBIDBESA-N
XLogP1.33
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride with MolForge

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Related Compounds

4-oxo-N-[3-(trifluoromethyl)cyclohexyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 45868927
4-oxo-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 93534867
4-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 93534868
4-oxo-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 93534869
4-oxo-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 93534870
N-{3-[4-(aminocarbonyl)piperidin-1-yl]propyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 131895160
N-[3-(2-ethylpiperidin-1-yl)propyl]-2,4-dioxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 145917488
N-(4-butylcyclohexyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 126668400
6-methyl-N-(4-methylcyclohexyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 126668559
N-(cyclohexylmethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 42889452
N-(5-methylhexan-2-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 42936055
N-(1-acetylpiperidin-4-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45806536

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride (CID 154920517) is 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride is Cl.O=C(c1cnc2ccccn2c1=O)N1CC[C@@H]2NCCC[C@@H]2C1.
What is the InChIKey of 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The InChIKey is VMTJYTKNVCXURF-OJMBIDBESA-N. The full InChI is InChI=1S/C17H20N4O2.ClH/c22-16(20-9-6-14-12(11-20)4-3-7-18-14)13-10-19-15-5-1-2-8-21(15)17(13)23;/h1-2,5,8,10,12,14,18H,3-4,6-7,9,11H2;1H/t12-,14+;/m1./s1.
What are the key properties of 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 154920517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).