2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid

C28H39N3O4 — CID 67394904

IUPAC2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid
SMILESCn1c(=O)c(CN(C(=O)C2CCCCC2)C2CCN(C(=O)O)C(C(C)(C)C)C2)cc2ccccc21
InChIInChI=1S/C28H39N3O4/c1-28(2,3)24-17-22(14-15-30(24)27(34)35)31(26(33)19-10-6-5-7-11-19)18-21-16-20-12-8-9-13-23(20)29(4)25(21)32/h8-9,12-13,16,19,22,24H,5-7,10-11,14-15,17-18H2,1-4H3,(H,34,35)
InChIKeyQEHSQDZBJJUJKN-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.00
Rot. Bonds4

About 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid

2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid (PubChem CID 67394904) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid
PubChem CID67394904
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid
SMILESCn1c(=O)c(CN(C(=O)C2CCCCC2)C2CCN(C(=O)O)C(C(C)(C)C)C2)cc2ccccc21
InChIInChI=1S/C28H39N3O4/c1-28(2,3)24-17-22(14-15-30(24)27(34)35)31(26(33)19-10-6-5-7-11-19)18-21-16-20-12-8-9-13-23(20)29(4)25(21)32/h8-9,12-13,16,19,22,24H,5-7,10-11,14-15,17-18H2,1-4H3,(H,34,35)
InChIKeyQEHSQDZBJJUJKN-UHFFFAOYSA-N
XLogP5.00
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid (CID 67394904) is 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid is Cn1c(=O)c(CN(C(=O)C2CCCCC2)C2CCN(C(=O)O)C(C(C)(C)C)C2)cc2ccccc21.
What is the InChIKey of 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid?
The InChIKey is QEHSQDZBJJUJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-28(2,3)24-17-22(14-15-30(24)27(34)35)31(26(33)19-10-6-5-7-11-19)18-21-16-20-12-8-9-13-23(20)29(4)25(21)32/h8-9,12-13,16,19,22,24H,5-7,10-11,14-15,17-18H2,1-4H3,(H,34,35).
What are the key properties of 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid?
2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid has a molecular weight of 481.64 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67394904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).