methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

C23H34BrN3O4 — CID 118267207

IUPACmethyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(N(C(=O)OC(C)(C)C)C3CCCCC3)CC2)c(Br)c1
InChIInChI=1S/C23H34BrN3O4/c1-23(2,3)31-22(29)27(17-8-6-5-7-9-17)18-10-12-26(13-11-18)20-19(24)14-16(15-25-20)21(28)30-4/h14-15,17-18H,5-13H2,1-4H3
InChIKeyXFQWZEPGVOFTMS-UHFFFAOYSA-N
MW496.45 g/mol
LogP5.17
Rot. Bonds4

About methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118267207) has the molecular formula C23H34BrN3O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118267207
Molecular FormulaC23H34BrN3O4
Molecular Weight496.45 g/mol
Exact Mass495.17
IUPAC Namemethyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(N(C(=O)OC(C)(C)C)C3CCCCC3)CC2)c(Br)c1
InChIInChI=1S/C23H34BrN3O4/c1-23(2,3)31-22(29)27(17-8-6-5-7-9-17)18-10-12-26(13-11-18)20-19(24)14-16(15-25-20)21(28)30-4/h14-15,17-18H,5-13H2,1-4H3
InChIKeyXFQWZEPGVOFTMS-UHFFFAOYSA-N
XLogP5.17
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate
CID 118263665
tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 123524511
CID 175963719
CID 175963719
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl 4-(5-methoxycarbonyl-3-trimethylsilyl-2-pyridinyl)piperazine-1-carboxylate
CID 70861209
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 175506318
methyl 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 161211896
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl N-cyclohexylcarbamate;methyl 5-methoxypyridine-3-carboxylate
CID 145268934

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (CID 118267207) is methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCC(N(C(=O)OC(C)(C)C)C3CCCCC3)CC2)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is XFQWZEPGVOFTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN3O4/c1-23(2,3)31-22(29)27(17-8-6-5-7-9-17)18-10-12-26(13-11-18)20-19(24)14-16(15-25-20)21(28)30-4/h14-15,17-18H,5-13H2,1-4H3.
What are the key properties of methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 496.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118267207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).