(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine

C43H52BCl4IN6O7 — CID 158332225

IUPAC(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine
SMILESC.C.COC(=O)c1ccn2c(I)cnc2c1.NCC1CCOCC1.O=C(NCC1CCOCC1)c1ccn2c(-c3ccc(Cl)cc3Cl)cnc2c1.OB(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O2.C9H7IN2O2.C6H5BCl2O2.C6H13NO.2CH4/c21-15-1-2-16(17(22)10-15)18-12-23-19-9-14(3-6-25(18)19)20(26)24-11-13-4-7-27-8-5-13;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6;8-4-1-2-5(7(10)11)6(9)3-4;7-5-6-1-3-8-4-2-6;;/h1-3,6,9-10,12-13H,4-5,7-8,11H2,(H,24,26);2-5H,1H3;1-3,10-11H;6H,1-5,7H2;2*1H4
InChIKeyGQDPGSPAYPNKJM-UHFFFAOYSA-N
MW1044.45 g/mol
LogP8.51
Rot. Bonds7

About (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine

(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine (PubChem CID 158332225) has the molecular formula C43H52BCl4IN6O7 and a molecular weight of 1044.45 g/mol. Its IUPAC name is (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine.

Molecular Properties

Compound Name(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine
PubChem CID158332225
Molecular FormulaC43H52BCl4IN6O7
Molecular Weight1044.45 g/mol
Exact Mass1042.18
IUPAC Name(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine
SMILESC.C.COC(=O)c1ccn2c(I)cnc2c1.NCC1CCOCC1.O=C(NCC1CCOCC1)c1ccn2c(-c3ccc(Cl)cc3Cl)cnc2c1.OB(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O2.C9H7IN2O2.C6H5BCl2O2.C6H13NO.2CH4/c21-15-1-2-16(17(22)10-15)18-12-23-19-9-14(3-6-25(18)19)20(26)24-11-13-4-7-27-8-5-13;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6;8-4-1-2-5(7(10)11)6(9)3-4;7-5-6-1-3-8-4-2-6;;/h1-3,6,9-10,12-13H,4-5,7-8,11H2,(H,24,26);2-5H,1H3;1-3,10-11H;6H,1-5,7H2;2*1H4
InChIKeyGQDPGSPAYPNKJM-UHFFFAOYSA-N
XLogP8.51
TPSA174.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.45
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine 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 (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine?
The IUPAC name of (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine (CID 158332225) is (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine.
What is the SMILES notation for (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine?
The canonical SMILES for (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine is C.C.COC(=O)c1ccn2c(I)cnc2c1.NCC1CCOCC1.O=C(NCC1CCOCC1)c1ccn2c(-c3ccc(Cl)cc3Cl)cnc2c1.OB(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine?
The InChIKey is GQDPGSPAYPNKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2.C9H7IN2O2.C6H5BCl2O2.C6H13NO.2CH4/c21-15-1-2-16(17(22)10-15)18-12-23-19-9-14(3-6-25(18)19)20(26)24-11-13-4-7-27-8-5-13;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6;8-4-1-2-5(7(10)11)6(9)3-4;7-5-6-1-3-8-4-2-6;;/h1-3,6,9-10,12-13H,4-5,7-8,11H2,(H,24,26);2-5H,1H3;1-3,10-11H;6H,1-5,7H2;2*1H4.
What are the key properties of (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine?
(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine has a molecular weight of 1044.45 g/mol, XLogP of 8.51, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine is sourced from PubChem (CID 158332225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).