(4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C13H20N4O — CID 86283028

IUPAC(4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCc1nccc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1
InChIInChI=1S/C13H20N4O/c1-10-15-5-2-12(16-10)17-7-4-13(18)3-6-14-8-11(13)9-17/h2,5,11,14,18H,3-4,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyMAOCZEPJAGAYCZ-AAEUAGOBSA-N
MW248.33 g/mol
LogP0.34
Rot. Bonds1

About (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 86283028) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID86283028
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCc1nccc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1
InChIInChI=1S/C13H20N4O/c1-10-15-5-2-12(16-10)17-7-4-13(18)3-6-14-8-11(13)9-17/h2,5,11,14,18H,3-4,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyMAOCZEPJAGAYCZ-AAEUAGOBSA-N
XLogP0.34
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 86283028) is (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is Cc1nccc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1.
What is the InChIKey of (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is MAOCZEPJAGAYCZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-15-5-2-12(16-10)17-7-4-13(18)3-6-14-8-11(13)9-17/h2,5,11,14,18H,3-4,6-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 248.33 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(2-methylpyrimidin-4-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 86283028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).