1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid

C20H28BrN3O4 — CID 139325130

IUPAC1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCCC2)C(C(=O)O)C1
InChIInChI=1S/C20H28BrN3O4/c1-28-20(27)15-10-13(21)11-22-18(15)24-9-8-17(16(12-24)19(25)26)23-14-6-4-2-3-5-7-14/h10-11,14,16-17,23H,2-9,12H2,1H3,(H,25,26)
InChIKeyIHGGVNYFJDMENF-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.22
Rot. Bonds5

About 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid

1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid (PubChem CID 139325130) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
PubChem CID139325130
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Name1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCCC2)C(C(=O)O)C1
InChIInChI=1S/C20H28BrN3O4/c1-28-20(27)15-10-13(21)11-22-18(15)24-9-8-17(16(12-24)19(25)26)23-14-6-4-2-3-5-7-14/h10-11,14,16-17,23H,2-9,12H2,1H3,(H,25,26)
InChIKeyIHGGVNYFJDMENF-UHFFFAOYSA-N
XLogP3.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid (CID 139325130) is 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCCC2)C(C(=O)O)C1.
What is the InChIKey of 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid?
The InChIKey is IHGGVNYFJDMENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-28-20(27)15-10-13(21)11-22-18(15)24-9-8-17(16(12-24)19(25)26)23-14-6-4-2-3-5-7-14/h10-11,14,16-17,23H,2-9,12H2,1H3,(H,25,26).
What are the key properties of 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid?
1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid has a molecular weight of 454.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 139325130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).