4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine

C46H46N8O11 — CID 159447280

IUPAC4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine
SMILESCc1ncc(CN)c2c1OC(C)(C)OC2.Cc1ncc(CNC(=O)c2ccc(-c3ccc([N+](=O)[O-])nc3)cc2)c2c1OC(C)(C)OC2.O=C(O)c1ccc(-c2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C23H22N4O5.C12H8N2O4.C11H16N2O2/c1-14-21-19(13-31-23(2,3)32-21)18(11-24-14)12-26-22(28)16-6-4-15(5-7-16)17-8-9-20(25-10-17)27(29)30;15-12(16)9-3-1-8(2-4-9)10-5-6-11(13-7-10)14(17)18;1-7-10-9(8(4-12)5-13-7)6-14-11(2,3)15-10/h4-11H,12-13H2,1-3H3,(H,26,28);1-7H,(H,15,16);5H,4,6,12H2,1-3H3
InChIKeyLSXKVIBEXRRWBG-UHFFFAOYSA-N
MW886.92 g/mol
LogP7.78
Rot. Bonds9

About 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine

4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine (PubChem CID 159447280) has the molecular formula C46H46N8O11 and a molecular weight of 886.92 g/mol. Its IUPAC name is 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine.

Molecular Properties

Compound Name4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine
PubChem CID159447280
Molecular FormulaC46H46N8O11
Molecular Weight886.92 g/mol
Exact Mass886.33
IUPAC Name4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine
SMILESCc1ncc(CN)c2c1OC(C)(C)OC2.Cc1ncc(CNC(=O)c2ccc(-c3ccc([N+](=O)[O-])nc3)cc2)c2c1OC(C)(C)OC2.O=C(O)c1ccc(-c2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C23H22N4O5.C12H8N2O4.C11H16N2O2/c1-14-21-19(13-31-23(2,3)32-21)18(11-24-14)12-26-22(28)16-6-4-15(5-7-16)17-8-9-20(25-10-17)27(29)30;15-12(16)9-3-1-8(2-4-9)10-5-6-11(13-7-10)14(17)18;1-7-10-9(8(4-12)5-13-7)6-14-11(2,3)15-10/h4-11H,12-13H2,1-3H3,(H,26,28);1-7H,(H,15,16);5H,4,6,12H2,1-3H3
InChIKeyLSXKVIBEXRRWBG-UHFFFAOYSA-N
XLogP7.78
TPSA267.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.92
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine?
The IUPAC name of 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine (CID 159447280) is 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine.
What is the SMILES notation for 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine?
The canonical SMILES for 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine is Cc1ncc(CN)c2c1OC(C)(C)OC2.Cc1ncc(CNC(=O)c2ccc(-c3ccc([N+](=O)[O-])nc3)cc2)c2c1OC(C)(C)OC2.O=C(O)c1ccc(-c2ccc([N+](=O)[O-])nc2)cc1.
What is the InChIKey of 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine?
The InChIKey is LSXKVIBEXRRWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5.C12H8N2O4.C11H16N2O2/c1-14-21-19(13-31-23(2,3)32-21)18(11-24-14)12-26-22(28)16-6-4-15(5-7-16)17-8-9-20(25-10-17)27(29)30;15-12(16)9-3-1-8(2-4-9)10-5-6-11(13-7-10)14(17)18;1-7-10-9(8(4-12)5-13-7)6-14-11(2,3)15-10/h4-11H,12-13H2,1-3H3,(H,26,28);1-7H,(H,15,16);5H,4,6,12H2,1-3H3.
What are the key properties of 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine?
4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine has a molecular weight of 886.92 g/mol, XLogP of 7.78, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine is sourced from PubChem (CID 159447280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).