[3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium

C21H28N8O+2 — CID 163665340

About [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium

[3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium (PubChem CID 163665340) has the molecular formula C21H28N8O+2 and a molecular weight of 408.51 g/mol. Its IUPAC name is [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium
• PubChem CID: 163665340
• Molecular Formula: C21H28N8O+2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.24
• IUPAC Name: [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium
• SMILES: CC1COCCN1c1cc(C(=[NH2+])C(=NN)C2CC2)c2ccnc(C(N)=CC=[NH2+])c2n1
• InChI: InChI=1S/C21H26N8O/c1-12-11-30-9-8-29(12)17-10-15(18(24)19(28-25)13-2-3-13)14-5-7-26-21(20(14)27-17)16(23)4-6-22/h4-7,10,12-13,22,24H,2-3,8-9,11,23,25H2,1H3/p+2
• InChIKey: GOGMKMNNSAISNB-UHFFFAOYSA-P
• XLogP: -1.74
• TPSA: 153.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium?

The IUPAC name of [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium (CID 163665340) is [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium.

What is the SMILES notation for [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium?

The canonical SMILES for [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium is CC1COCCN1c1cc(C(=[NH2+])C(=NN)C2CC2)c2ccnc(C(N)=CC=[NH2+])c2n1.

What is the InChIKey of [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium?

The InChIKey is GOGMKMNNSAISNB-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N8O/c1-12-11-30-9-8-29(12)17-10-15(18(24)19(28-25)13-2-3-13)14-5-7-26-21(20(14)27-17)16(23)4-6-22/h4-7,10,12-13,22,24H,2-3,8-9,11,23,25H2,1H3/p+2.

What are the key properties of [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium?

[3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium has a molecular weight of 408.51 g/mol, XLogP of -1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium is sourced from PubChem (CID 163665340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).