N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide

C28H41N7O3 — CID 135698368

IUPACN-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide
SMILESCCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(NC(=O)C4CNCCN4)ccc3OCC)nn12
InChIInChI=1S/C28H41N7O3/c1-5-8-9-10-11-19(6-2)26-31-18(4)24-28(37)33-25(34-35(24)26)21-16-20(12-13-23(21)38-7-3)32-27(36)22-17-29-14-15-30-22/h12-13,16,19,22,29-30H,5-11,14-15,17H2,1-4H3,(H,32,36)(H,33,34,37)
InChIKeyCCXFSMGXMIZMBO-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.76
Rot. Bonds12

About N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide

N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide (PubChem CID 135698368) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide
PubChem CID135698368
Molecular FormulaC28H41N7O3
Molecular Weight523.68 g/mol
Exact Mass523.33
IUPAC NameN-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide
SMILESCCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(NC(=O)C4CNCCN4)ccc3OCC)nn12
InChIInChI=1S/C28H41N7O3/c1-5-8-9-10-11-19(6-2)26-31-18(4)24-28(37)33-25(34-35(24)26)21-16-20(12-13-23(21)38-7-3)32-27(36)22-17-29-14-15-30-22/h12-13,16,19,22,29-30H,5-11,14-15,17H2,1-4H3,(H,32,36)(H,33,34,37)
InChIKeyCCXFSMGXMIZMBO-UHFFFAOYSA-N
XLogP3.76
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide?
The IUPAC name of N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide (CID 135698368) is N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide?
The canonical SMILES for N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(NC(=O)C4CNCCN4)ccc3OCC)nn12.
What is the InChIKey of N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide?
The InChIKey is CCXFSMGXMIZMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-5-8-9-10-11-19(6-2)26-31-18(4)24-28(37)33-25(34-35(24)26)21-16-20(12-13-23(21)38-7-3)32-27(36)22-17-29-14-15-30-22/h12-13,16,19,22,29-30H,5-11,14-15,17H2,1-4H3,(H,32,36)(H,33,34,37).
What are the key properties of N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide?
N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 135698368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).