3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C29H28N8O2 — CID 23646550

IUPAC3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H28N8O2/c1-2-24-25(29(38)39-14-6-12-35-13-11-30-20-35)18-37-27(24)28(31-19-33-37)34-23-9-10-26-22(15-23)16-32-36(26)17-21-7-4-3-5-8-21/h3-5,7-11,13,15-16,18-20H,2,6,12,14,17H2,1H3,(H,31,33,34)
InChIKeyCQTPFJKIPFEALQ-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.88
Rot. Bonds10

About 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23646550) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23646550
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H28N8O2/c1-2-24-25(29(38)39-14-6-12-35-13-11-30-20-35)18-37-27(24)28(31-19-33-37)34-23-9-10-26-22(15-23)16-32-36(26)17-21-7-4-3-5-8-21/h3-5,7-11,13,15-16,18-20H,2,6,12,14,17H2,1H3,(H,31,33,34)
InChIKeyCQTPFJKIPFEALQ-UHFFFAOYSA-N
XLogP4.88
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23646550) is 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is CQTPFJKIPFEALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-2-24-25(29(38)39-14-6-12-35-13-11-30-20-35)18-37-27(24)28(31-19-33-37)34-23-9-10-26-22(15-23)16-32-36(26)17-21-7-4-3-5-8-21/h3-5,7-11,13,15-16,18-20H,2,6,12,14,17H2,1H3,(H,31,33,34).
What are the key properties of 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 520.60 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23646550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).