tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H36ClN3O4 — CID 90168505

IUPACtert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc(Cl)cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H36ClN3O4/c1-15-11-16(2)29-24(32)22(15)14-28-23(31)21-13-19(27)12-20(17(21)3)18-7-9-30(10-8-18)25(33)34-26(4,5)6/h7,12-13,15-16,22H,8-11,14H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyJWLMAZQSEFRJIM-UHFFFAOYSA-N
MW490.04 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90168505) has the molecular formula C26H36ClN3O4 and a molecular weight of 490.04 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90168505
Molecular FormulaC26H36ClN3O4
Molecular Weight490.04 g/mol
Exact Mass489.24
IUPAC Nametert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc(Cl)cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H36ClN3O4/c1-15-11-16(2)29-24(32)22(15)14-28-23(31)21-13-19(27)12-20(17(21)3)18-7-9-30(10-8-18)25(33)34-26(4,5)6/h7,12-13,15-16,22H,8-11,14H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyJWLMAZQSEFRJIM-UHFFFAOYSA-N
XLogP4.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[3-[cyclopentyl(methyl)amino]-5-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-4-methylphenoxy]piperidine-1-carboxylate
CID 123145870
5-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-N-[(1,4,6-trimethyl-2-oxopiperidin-3-yl)methyl]benzamide
CID 129108531
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(2,5-dimethyl-2,3-dihydro-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135211688
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118897
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90390947
tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate
CID 140641721
tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90168505) is tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc(Cl)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JWLMAZQSEFRJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4/c1-15-11-16(2)29-24(32)22(15)14-28-23(31)21-13-19(27)12-20(17(21)3)18-7-9-30(10-8-18)25(33)34-26(4,5)6/h7,12-13,15-16,22H,8-11,14H2,1-6H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 490.04 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90168505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).