4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid

C19H28ClN3O5 — CID 134209628

IUPAC4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)O)CC2(C)C)c(=O)cc1Cl
InChIInChI=1S/C19H28ClN3O5/c1-12(2)21(5)16(25)13-9-23(15(24)8-14(13)20)11-19(28)6-7-22(17(26)27)10-18(19,3)4/h8-9,12,28H,6-7,10-11H2,1-5H3,(H,26,27)
InChIKeyZONNRCXCRQXAPC-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.12
Rot. Bonds4

About 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid

4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid (PubChem CID 134209628) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
PubChem CID134209628
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Name4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)O)CC2(C)C)c(=O)cc1Cl
InChIInChI=1S/C19H28ClN3O5/c1-12(2)21(5)16(25)13-9-23(15(24)8-14(13)20)11-19(28)6-7-22(17(26)27)10-18(19,3)4/h8-9,12,28H,6-7,10-11H2,1-5H3,(H,26,27)
InChIKeyZONNRCXCRQXAPC-UHFFFAOYSA-N
XLogP2.12
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid (CID 134209628) is 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid is CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)O)CC2(C)C)c(=O)cc1Cl.
What is the InChIKey of 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
The InChIKey is ZONNRCXCRQXAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O5/c1-12(2)21(5)16(25)13-9-23(15(24)8-14(13)20)11-19(28)6-7-22(17(26)27)10-18(19,3)4/h8-9,12,28H,6-7,10-11H2,1-5H3,(H,26,27).
What are the key properties of 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid has a molecular weight of 413.90 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-5-[methyl(propan-2-yl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 134209628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).