1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

C16H22N4O2 — CID 110132125

IUPAC1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]2N(C(=O)c3ccncn3)CCC[C@@]21C
InChIInChI=1S/C16H22N4O2/c1-12(21)20-10-3-5-14-16(20,2)7-4-9-19(14)15(22)13-6-8-17-11-18-13/h6,8,11,14H,3-5,7,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyALORVYJSEBQEQR-ZBFHGGJFSA-N
MW302.38 g/mol
LogP1.48
Rot. Bonds1

About 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110132125) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110132125
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]2N(C(=O)c3ccncn3)CCC[C@@]21C
InChIInChI=1S/C16H22N4O2/c1-12(21)20-10-3-5-14-16(20,2)7-4-9-19(14)15(22)13-6-8-17-11-18-13/h6,8,11,14H,3-5,7,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyALORVYJSEBQEQR-ZBFHGGJFSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (CID 110132125) is 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is CC(=O)N1CCC[C@H]2N(C(=O)c3ccncn3)CCC[C@@]21C.
What is the InChIKey of 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is ALORVYJSEBQEQR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12(21)20-10-3-5-14-16(20,2)7-4-9-19(14)15(22)13-6-8-17-11-18-13/h6,8,11,14H,3-5,7,9-10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 302.38 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110132125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).