5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate

C22H32ClN3O3 — CID 158370234

IUPAC5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate
SMILESCC(C)[C@@H](NCc1ccc(=O)[nH]c1)C(=O)N1CCC(C2C=CC(Cl)=CC2)CC1.O
InChIInChI=1S/C22H30ClN3O2.H2O/c1-15(2)21(25-14-16-3-8-20(27)24-13-16)22(28)26-11-9-18(10-12-26)17-4-6-19(23)7-5-17;/h3-4,6-8,13,15,17-18,21,25H,5,9-12,14H2,1-2H3,(H,24,27);1H2/t17?,21-;/m1./s1
InChIKeyLMUTYZIIRJKWBY-ACGHUIMASA-N
MW421.97 g/mol
LogP2.60
Rot. Bonds6

About 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate

5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate (PubChem CID 158370234) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate.

Molecular Properties

Compound Name5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate
PubChem CID158370234
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate
SMILESCC(C)[C@@H](NCc1ccc(=O)[nH]c1)C(=O)N1CCC(C2C=CC(Cl)=CC2)CC1.O
InChIInChI=1S/C22H30ClN3O2.H2O/c1-15(2)21(25-14-16-3-8-20(27)24-13-16)22(28)26-11-9-18(10-12-26)17-4-6-19(23)7-5-17;/h3-4,6-8,13,15,17-18,21,25H,5,9-12,14H2,1-2H3,(H,24,27);1H2/t17?,21-;/m1./s1
InChIKeyLMUTYZIIRJKWBY-ACGHUIMASA-N
XLogP2.60
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate?
The IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate (CID 158370234) is 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate.
What is the SMILES notation for 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate?
The canonical SMILES for 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate is CC(C)[C@@H](NCc1ccc(=O)[nH]c1)C(=O)N1CCC(C2C=CC(Cl)=CC2)CC1.O.
What is the InChIKey of 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate?
The InChIKey is LMUTYZIIRJKWBY-ACGHUIMASA-N. The full InChI is InChI=1S/C22H30ClN3O2.H2O/c1-15(2)21(25-14-16-3-8-20(27)24-13-16)22(28)26-11-9-18(10-12-26)17-4-6-19(23)7-5-17;/h3-4,6-8,13,15,17-18,21,25H,5,9-12,14H2,1-2H3,(H,24,27);1H2/t17?,21-;/m1./s1.
What are the key properties of 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate?
5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate has a molecular weight of 421.97 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]methyl]-1H-pyridin-2-one;hydrate is sourced from PubChem (CID 158370234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).