5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide

C27H35N3O6 — CID 178008193

IUPAC5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide
SMILESCCC(=O)CCOCC(COCCC(C)=O)NC(=O)c1ccc(-c2ccc(C(=O)C(C)C)cn2)cn1
InChIInChI=1S/C27H35N3O6/c1-5-23(32)11-13-36-17-22(16-35-12-10-19(4)31)30-27(34)25-9-6-20(14-29-25)24-8-7-21(15-28-24)26(33)18(2)3/h6-9,14-15,18,22H,5,10-13,16-17H2,1-4H3,(H,30,34)
InChIKeyFDLIXGVBGMSBCD-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.46
Rot. Bonds16

About 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide

5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide (PubChem CID 178008193) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide
PubChem CID178008193
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide
SMILESCCC(=O)CCOCC(COCCC(C)=O)NC(=O)c1ccc(-c2ccc(C(=O)C(C)C)cn2)cn1
InChIInChI=1S/C27H35N3O6/c1-5-23(32)11-13-36-17-22(16-35-12-10-19(4)31)30-27(34)25-9-6-20(14-29-25)24-8-7-21(15-28-24)26(33)18(2)3/h6-9,14-15,18,22H,5,10-13,16-17H2,1-4H3,(H,30,34)
InChIKeyFDLIXGVBGMSBCD-UHFFFAOYSA-N
XLogP3.46
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide (CID 178008193) is 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide is CCC(=O)CCOCC(COCCC(C)=O)NC(=O)c1ccc(-c2ccc(C(=O)C(C)C)cn2)cn1.
What is the InChIKey of 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide?
The InChIKey is FDLIXGVBGMSBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-5-23(32)11-13-36-17-22(16-35-12-10-19(4)31)30-27(34)25-9-6-20(14-29-25)24-8-7-21(15-28-24)26(33)18(2)3/h6-9,14-15,18,22H,5,10-13,16-17H2,1-4H3,(H,30,34).
What are the key properties of 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide?
5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 3.46, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 178008193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).