1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C15H22N6O3 — CID 167799876

IUPAC1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C15H22N6O3/c22-14(9-19-10-16-15(17-19)21(23)24)18-7-5-13-11(8-18)2-1-6-20(13)12-3-4-12/h10-13H,1-9H2
InChIKeyFVUXJGAIEZQQIJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.66
Rot. Bonds4

About 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 167799876) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID167799876
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C15H22N6O3/c22-14(9-19-10-16-15(17-19)21(23)24)18-7-5-13-11(8-18)2-1-6-20(13)12-3-4-12/h10-13H,1-9H2
InChIKeyFVUXJGAIEZQQIJ-UHFFFAOYSA-N
XLogP0.66
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 167799876) is 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCC2C(CCCN2C2CC2)C1.
What is the InChIKey of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is FVUXJGAIEZQQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3/c22-14(9-19-10-16-15(17-19)21(23)24)18-7-5-13-11(8-18)2-1-6-20(13)12-3-4-12/h10-13H,1-9H2.
What are the key properties of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 334.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 167799876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).