(4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C14H22N6O2 — CID 56906352

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21
InChIInChI=1S/C14H22N6O2/c15-4-6-20-12-3-5-18(7-11(12)1-2-13(20)21)14(22)8-19-10-16-9-17-19/h9-12H,1-8,15H2/t11-,12+/m0/s1
InChIKeyRAFZSTONUNAMNB-NWDGAFQWSA-N
MW306.37 g/mol
LogP-0.92
Rot. Bonds4

About (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56906352) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56906352
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21
InChIInChI=1S/C14H22N6O2/c15-4-6-20-12-3-5-18(7-11(12)1-2-13(20)21)14(22)8-19-10-16-9-17-19/h9-12H,1-8,15H2/t11-,12+/m0/s1
InChIKeyRAFZSTONUNAMNB-NWDGAFQWSA-N
XLogP-0.92
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56906352) is (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RAFZSTONUNAMNB-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N6O2/c15-4-6-20-12-3-5-18(7-11(12)1-2-13(20)21)14(22)8-19-10-16-9-17-19/h9-12H,1-8,15H2/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 306.37 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56906352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).