methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate

C82H78N12O8 — CID 159745802

IUPACmethyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(C)c4ccc(OCCCC(C)(C)N)cc34)nc12.COC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(C)c4ccc(OCCCC(C)(C)[N+](=O)[O-])cc34)nc12
InChIInChI=1S/C41H38N6O5.C41H40N6O3/c1-40(2,47(49)50)23-14-24-52-31-21-22-35-32(25-31)36(44-45(35)3)34-26-42-38-37(43-34)33(39(48)51-4)27-46(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30;1-40(2,42)23-14-24-50-31-21-22-35-32(25-31)36(45-46(35)3)34-26-43-38-37(44-34)33(39(48)49-4)27-47(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-22,25-27H,14,23-24H2,1-4H3;5-13,15-22,25-27H,14,23-24,42H2,1-4H3
InChIKeyNDAJUMBAVSMRQP-UHFFFAOYSA-N
MW1359.60 g/mol
LogP15.33
Rot. Bonds23

About methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate

methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 159745802) has the molecular formula C82H78N12O8 and a molecular weight of 1359.60 g/mol. Its IUPAC name is methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID159745802
Molecular FormulaC82H78N12O8
Molecular Weight1359.60 g/mol
Exact Mass1358.61
IUPAC Namemethyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(C)c4ccc(OCCCC(C)(C)N)cc34)nc12.COC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(C)c4ccc(OCCCC(C)(C)[N+](=O)[O-])cc34)nc12
InChIInChI=1S/C41H38N6O5.C41H40N6O3/c1-40(2,47(49)50)23-14-24-52-31-21-22-35-32(25-31)36(44-45(35)3)34-26-42-38-37(43-34)33(39(48)51-4)27-46(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30;1-40(2,42)23-14-24-50-31-21-22-35-32(25-31)36(45-46(35)3)34-26-43-38-37(44-34)33(39(48)49-4)27-47(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-22,25-27H,14,23-24H2,1-4H3;5-13,15-22,25-27H,14,23-24,42H2,1-4H3
InChIKeyNDAJUMBAVSMRQP-UHFFFAOYSA-N
XLogP15.33
TPSA237.28 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.60
LogP ≤ 515.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate (CID 159745802) is methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate is COC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(C)c4ccc(OCCCC(C)(C)N)cc34)nc12.COC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(C)c4ccc(OCCCC(C)(C)[N+](=O)[O-])cc34)nc12.
What is the InChIKey of methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is NDAJUMBAVSMRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N6O5.C41H40N6O3/c1-40(2,47(49)50)23-14-24-52-31-21-22-35-32(25-31)36(44-45(35)3)34-26-42-38-37(43-34)33(39(48)51-4)27-46(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30;1-40(2,42)23-14-24-50-31-21-22-35-32(25-31)36(45-46(35)3)34-26-43-38-37(44-34)33(39(48)49-4)27-47(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-22,25-27H,14,23-24H2,1-4H3;5-13,15-22,25-27H,14,23-24,42H2,1-4H3.
What are the key properties of methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 1359.60 g/mol, XLogP of 15.33, 23 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 159745802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).