N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine

C49H41N13OS — CID 122689281

IUPACN-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine
SMILESCOc1ccc([C@@H](Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1.Cn1ccc2ccc(-c3cc(NCc4ccnnc4)cc4nccnc34)cc21
InChIInChI=1S/C27H23N7OS.C22H18N6/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18;1-28-9-5-16-2-3-17(10-21(16)28)19-11-18(12-20-22(19)24-8-7-23-20)25-13-15-4-6-26-27-14-15/h4-15,26,32H,1-3H3;2-12,14,25H,13H2,1H3/t26-;/m1./s1
InChIKeyJCWJIIUQSCZIOR-UFTMZEDQSA-N
MW860.02 g/mol
LogP9.74
Rot. Bonds10

About N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine

N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine (PubChem CID 122689281) has the molecular formula C49H41N13OS and a molecular weight of 860.02 g/mol. Its IUPAC name is N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine
PubChem CID122689281
Molecular FormulaC49H41N13OS
Molecular Weight860.02 g/mol
Exact Mass859.33
IUPAC NameN-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine
SMILESCOc1ccc([C@@H](Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1.Cn1ccc2ccc(-c3cc(NCc4ccnnc4)cc4nccnc34)cc21
InChIInChI=1S/C27H23N7OS.C22H18N6/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18;1-28-9-5-16-2-3-17(10-21(16)28)19-11-18(12-20-22(19)24-8-7-23-20)25-13-15-4-6-26-27-14-15/h4-15,26,32H,1-3H3;2-12,14,25H,13H2,1H3/t26-;/m1./s1
InChIKeyJCWJIIUQSCZIOR-UFTMZEDQSA-N
XLogP9.74
TPSA159.16 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.02
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine?
The IUPAC name of N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine (CID 122689281) is N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine.
What is the SMILES notation for N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine?
The canonical SMILES for N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine is COc1ccc([C@@H](Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1.Cn1ccc2ccc(-c3cc(NCc4ccnnc4)cc4nccnc34)cc21.
What is the InChIKey of N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine?
The InChIKey is JCWJIIUQSCZIOR-UFTMZEDQSA-N. The full InChI is InChI=1S/C27H23N7OS.C22H18N6/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18;1-28-9-5-16-2-3-17(10-21(16)28)19-11-18(12-20-22(19)24-8-7-23-20)25-13-15-4-6-26-27-14-15/h4-15,26,32H,1-3H3;2-12,14,25H,13H2,1H3/t26-;/m1./s1.
What are the key properties of N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine?
N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine has a molecular weight of 860.02 g/mol, XLogP of 9.74, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-(pyridazin-4-ylmethyl)quinoxalin-6-amine is sourced from PubChem (CID 122689281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).