methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate

C10H14N2O2 — CID 151342611

IUPACmethyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)C1CN=C2NC=CCC2C1
InChIInChI=1S/C10H14N2O2/c1-14-10(13)8-5-7-3-2-4-11-9(7)12-6-8/h2,4,7-8H,3,5-6H2,1H3,(H,11,12)
InChIKeyOKUJLTWMRYFEQO-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.70
Rot. Bonds1

About methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate

methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate (PubChem CID 151342611) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate
PubChem CID151342611
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namemethyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)C1CN=C2NC=CCC2C1
InChIInChI=1S/C10H14N2O2/c1-14-10(13)8-5-7-3-2-4-11-9(7)12-6-8/h2,4,7-8H,3,5-6H2,1H3,(H,11,12)
InChIKeyOKUJLTWMRYFEQO-UHFFFAOYSA-N
XLogP0.70
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate (CID 151342611) is methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate is COC(=O)C1CN=C2NC=CCC2C1.
What is the InChIKey of methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate?
The InChIKey is OKUJLTWMRYFEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-14-10(13)8-5-7-3-2-4-11-9(7)12-6-8/h2,4,7-8H,3,5-6H2,1H3,(H,11,12).
What are the key properties of methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate?
methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 151342611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).