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

C43H54BCl2IN6O7 — CID 160779402

IUPAC(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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(-c3cccc(Cl)c3)cnc2c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O2.C9H7IN2O2.C6H6BClO2.C6H13NO.2CH4/c21-17-3-1-2-15(10-17)18-13-22-19-11-16(4-7-24(18)19)20(25)23-12-14-5-8-26-9-6-14;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6;8-6-3-1-2-5(4-6)7(9)10;7-5-6-1-3-8-4-2-6;;/h1-4,7,10-11,13-14H,5-6,8-9,12H2,(H,23,25);2-5H,1H3;1-4,9-10H;6H,1-5,7H2;2*1H4
InChIKeySAJKCAXHSGDVPL-UHFFFAOYSA-N
MW975.56 g/mol
LogP7.20
Rot. Bonds7

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

(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 160779402) has the molecular formula C43H54BCl2IN6O7 and a molecular weight of 975.56 g/mol. Its IUPAC name is (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 CID160779402
Molecular FormulaC43H54BCl2IN6O7
Molecular Weight975.56 g/mol
Exact Mass974.26
IUPAC Name(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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(-c3cccc(Cl)c3)cnc2c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O2.C9H7IN2O2.C6H6BClO2.C6H13NO.2CH4/c21-17-3-1-2-15(10-17)18-13-22-19-11-16(4-7-24(18)19)20(25)23-12-14-5-8-26-9-6-14;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6;8-6-3-1-2-5(4-6)7(9)10;7-5-6-1-3-8-4-2-6;;/h1-4,7,10-11,13-14H,5-6,8-9,12H2,(H,23,25);2-5H,1H3;1-4,9-10H;6H,1-5,7H2;2*1H4
InChIKeySAJKCAXHSGDVPL-UHFFFAOYSA-N
XLogP7.20
TPSA174.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.56
LogP ≤ 57.20
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 160779402) is (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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(-c3cccc(Cl)c3)cnc2c1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 SAJKCAXHSGDVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.C9H7IN2O2.C6H6BClO2.C6H13NO.2CH4/c21-17-3-1-2-15(10-17)18-13-22-19-11-16(4-7-24(18)19)20(25)23-12-14-5-8-26-9-6-14;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6;8-6-3-1-2-5(4-6)7(9)10;7-5-6-1-3-8-4-2-6;;/h1-4,7,10-11,13-14H,5-6,8-9,12H2,(H,23,25);2-5H,1H3;1-4,9-10H;6H,1-5,7H2;2*1H4.
What are the key properties of (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-7-carboxamide;methane;methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;oxan-4-ylmethanamine?
(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 975.56 g/mol, XLogP of 7.20, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-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 160779402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).