1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one

C16H24N4O3 — CID 135105437

IUPAC1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCN1CCC[C@]2(CO)CCN(C(=O)Cn3cccnc3=O)C[C@@H]12
InChIInChI=1S/C16H24N4O3/c1-18-7-2-4-16(12-21)5-9-19(10-13(16)18)14(22)11-20-8-3-6-17-15(20)23/h3,6,8,13,21H,2,4-5,7,9-12H2,1H3/t13-,16-/m1/s1
InChIKeyOZSZSGPENLKGKV-CZUORRHYSA-N
MW320.39 g/mol
LogP-0.45
Rot. Bonds3

About 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 135105437) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID135105437
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCN1CCC[C@]2(CO)CCN(C(=O)Cn3cccnc3=O)C[C@@H]12
InChIInChI=1S/C16H24N4O3/c1-18-7-2-4-16(12-21)5-9-19(10-13(16)18)14(22)11-20-8-3-6-17-15(20)23/h3,6,8,13,21H,2,4-5,7,9-12H2,1H3/t13-,16-/m1/s1
InChIKeyOZSZSGPENLKGKV-CZUORRHYSA-N
XLogP-0.45
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one with MolForge

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Related Compounds

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
CID 135092043
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 135109176
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 135108100
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone
CID 135102257
1-[2-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 124997945
2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid
CID 135104804
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
2-[1-[2-(2-oxopyrimidin-1-yl)acetyl]azetidin-3-yl]propanoic acid
CID 116681387
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
CID 135103232
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
7-(cyclobutylmethyl)-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72918553

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one (CID 135105437) is 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one is CN1CCC[C@]2(CO)CCN(C(=O)Cn3cccnc3=O)C[C@@H]12.
What is the InChIKey of 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is OZSZSGPENLKGKV-CZUORRHYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-18-7-2-4-16(12-21)5-9-19(10-13(16)18)14(22)11-20-8-3-6-17-15(20)23/h3,6,8,13,21H,2,4-5,7,9-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 320.39 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 135105437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).