3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride

C90H85Cl2N15O16 — CID 158797316

IUPAC3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride
SMILESCOC(=O)c1ccc(N)c(C)c1.COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)c(C)c1.COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)c(C)c1.COc1ccc(Nc2nc(-c3cccc(C(=O)O)c3)cn3ccnc23)cc1OC.Cl.Cl
InChIInChI=1S/2C30H27N5O5.C21H18N4O4.C9H11NO2.2ClH/c2*1-18-14-21(30(37)40-4)8-10-23(18)34-29(36)20-7-5-6-19(15-20)24-17-35-13-12-31-28(35)27(33-24)32-22-9-11-25(38-2)26(16-22)39-3;1-28-17-7-6-15(11-18(17)29-2)23-19-20-22-8-9-25(20)12-16(24-19)13-4-3-5-14(10-13)21(26)27;1-6-5-7(9(11)12-2)3-4-8(6)10;;/h2*5-17H,1-4H3,(H,32,33)(H,34,36);3-12H,1-2H3,(H,23,24)(H,26,27);3-5H,10H2,1-2H3;2*1H
InChIKeyXPNHQUYVXRAQNU-UHFFFAOYSA-N
MW1703.66 g/mol
LogP17.07
Rot. Bonds23

About 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride

3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride (PubChem CID 158797316) has the molecular formula C90H85Cl2N15O16 and a molecular weight of 1703.66 g/mol. Its IUPAC name is 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride.

Molecular Properties

Compound Name3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride
PubChem CID158797316
Molecular FormulaC90H85Cl2N15O16
Molecular Weight1703.66 g/mol
Exact Mass1701.57
IUPAC Name3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride
SMILESCOC(=O)c1ccc(N)c(C)c1.COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)c(C)c1.COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)c(C)c1.COc1ccc(Nc2nc(-c3cccc(C(=O)O)c3)cn3ccnc23)cc1OC.Cl.Cl
InChIInChI=1S/2C30H27N5O5.C21H18N4O4.C9H11NO2.2ClH/c2*1-18-14-21(30(37)40-4)8-10-23(18)34-29(36)20-7-5-6-19(15-20)24-17-35-13-12-31-28(35)27(33-24)32-22-9-11-25(38-2)26(16-22)39-3;1-28-17-7-6-15(11-18(17)29-2)23-19-20-22-8-9-25(20)12-16(24-19)13-4-3-5-14(10-13)21(26)27;1-6-5-7(9(11)12-2)3-4-8(6)10;;/h2*5-17H,1-4H3,(H,32,33)(H,34,36);3-12H,1-2H3,(H,23,24)(H,26,27);3-5H,10H2,1-2H3;2*1H
InChIKeyXPNHQUYVXRAQNU-UHFFFAOYSA-N
XLogP17.07
TPSA382.46 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001703.66
LogP ≤ 517.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride?
The IUPAC name of 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride (CID 158797316) is 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride.
What is the SMILES notation for 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride?
The canonical SMILES for 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride is COC(=O)c1ccc(N)c(C)c1.COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)c(C)c1.COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)c(C)c1.COc1ccc(Nc2nc(-c3cccc(C(=O)O)c3)cn3ccnc23)cc1OC.Cl.Cl.
What is the InChIKey of 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride?
The InChIKey is XPNHQUYVXRAQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H27N5O5.C21H18N4O4.C9H11NO2.2ClH/c2*1-18-14-21(30(37)40-4)8-10-23(18)34-29(36)20-7-5-6-19(15-20)24-17-35-13-12-31-28(35)27(33-24)32-22-9-11-25(38-2)26(16-22)39-3;1-28-17-7-6-15(11-18(17)29-2)23-19-20-22-8-9-25(20)12-16(24-19)13-4-3-5-14(10-13)21(26)27;1-6-5-7(9(11)12-2)3-4-8(6)10;;/h2*5-17H,1-4H3,(H,32,33)(H,34,36);3-12H,1-2H3,(H,23,24)(H,26,27);3-5H,10H2,1-2H3;2*1H.
What are the key properties of 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride?
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride has a molecular weight of 1703.66 g/mol, XLogP of 17.07, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;methyl 4-amino-3-methylbenzoate;bis(methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]-3-methylbenzoate);dihydrochloride is sourced from PubChem (CID 158797316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).