2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C34H45N7O5 — CID 155219441

IUPAC2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCCC(CN3CCC4(CC3)CN(c3cnc(C=O)cn3)C4)CC2)ccc1C=O
InChIInChI=1S/C34H45N7O5/c1-35-32(45)30(6-4-16-42)38(2)33(46)29-17-28(8-7-26(29)21-43)40-12-3-5-25(9-13-40)20-39-14-10-34(11-15-39)23-41(24-34)31-19-36-27(22-44)18-37-31/h7-8,16-19,21-22,25,30H,3-6,9-15,20,23-24H2,1-2H3,(H,35,45)
InChIKeyOLAPVINYDIKKHA-UHFFFAOYSA-N
MW631.78 g/mol
LogP2.48
Rot. Bonds12

About 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 155219441) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID155219441
Molecular FormulaC34H45N7O5
Molecular Weight631.78 g/mol
Exact Mass631.35
IUPAC Name2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCCC(CN3CCC4(CC3)CN(c3cnc(C=O)cn3)C4)CC2)ccc1C=O
InChIInChI=1S/C34H45N7O5/c1-35-32(45)30(6-4-16-42)38(2)33(46)29-17-28(8-7-26(29)21-43)40-12-3-5-25(9-13-40)20-39-14-10-34(11-15-39)23-41(24-34)31-19-36-27(22-44)18-37-31/h7-8,16-19,21-22,25,30H,3-6,9-15,20,23-24H2,1-2H3,(H,35,45)
InChIKeyOLAPVINYDIKKHA-UHFFFAOYSA-N
XLogP2.48
TPSA136.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.78
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 155219441) is 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCCC(CN3CCC4(CC3)CN(c3cnc(C=O)cn3)C4)CC2)ccc1C=O.
What is the InChIKey of 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is OLAPVINYDIKKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-35-32(45)30(6-4-16-42)38(2)33(46)29-17-28(8-7-26(29)21-43)40-12-3-5-25(9-13-40)20-39-14-10-34(11-15-39)23-41(24-34)31-19-36-27(22-44)18-37-31/h7-8,16-19,21-22,25,30H,3-6,9-15,20,23-24H2,1-2H3,(H,35,45).
What are the key properties of 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 631.78 g/mol, XLogP of 2.48, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 155219441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).