1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid

C21H29N3O4 — CID 69269928

IUPAC1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2C(C)(C)C)nc1OC
InChIInChI=1S/C21H29N3O4/c1-6-7-16(25)15-10-14(12-22)18(23-19(15)28-5)24-9-8-13(20(26)27)11-17(24)21(2,3)4/h10,13,17H,6-9,11H2,1-5H3,(H,26,27)
InChIKeyDPCASVWQLNWGOD-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.66
Rot. Bonds6

About 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid

1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid (PubChem CID 69269928) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid
PubChem CID69269928
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2C(C)(C)C)nc1OC
InChIInChI=1S/C21H29N3O4/c1-6-7-16(25)15-10-14(12-22)18(23-19(15)28-5)24-9-8-13(20(26)27)11-17(24)21(2,3)4/h10,13,17H,6-9,11H2,1-5H3,(H,26,27)
InChIKeyDPCASVWQLNWGOD-UHFFFAOYSA-N
XLogP3.66
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid (CID 69269928) is 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2C(C)(C)C)nc1OC.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid?
The InChIKey is DPCASVWQLNWGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-6-7-16(25)15-10-14(12-22)18(23-19(15)28-5)24-9-8-13(20(26)27)11-17(24)21(2,3)4/h10,13,17H,6-9,11H2,1-5H3,(H,26,27).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid?
1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butanoyl-3-cyano-6-methoxy-2-pyridinyl)-2-tert-butylpiperidine-4-carboxylic acid is sourced from PubChem (CID 69269928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).