methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate

C20H20BrN3O4 — CID 51960685

IUPACmethyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-28-20(27)14-6-4-13(5-7-14)19(26)24-10-2-3-15(12-24)18(25)23-17-9-8-16(21)11-22-17/h4-9,11,15H,2-3,10,12H2,1H3,(H,22,23,25)/t15-/m0/s1
InChIKeyWQSMYVPBFYLAAC-HNNXBMFYSA-N
MW446.30 g/mol
LogP3.12
Rot. Bonds4

About methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate

methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate (PubChem CID 51960685) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
PubChem CID51960685
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Namemethyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-28-20(27)14-6-4-13(5-7-14)19(26)24-10-2-3-15(12-24)18(25)23-17-9-8-16(21)11-22-17/h4-9,11,15H,2-3,10,12H2,1H3,(H,22,23,25)/t15-/m0/s1
InChIKeyWQSMYVPBFYLAAC-HNNXBMFYSA-N
XLogP3.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

N-(5-bromo-2-pyridinyl)-1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxamide
CID 112798153
N-(5-bromo-2-pyridinyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 55815564
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
N-(5-bromo-2-pyridinyl)-1-(4-cyclohexylbenzoyl)piperidine-4-carboxamide
CID 55812799
N-(5-bromo-2-pyridinyl)-1-(5-methyl-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxamide
CID 55930749
N-(5-bromo-2-pyridinyl)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxamide
CID 55992546
N-(5-bromo-2-pyridinyl)-1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 55992804
N-(5-bromo-2-pyridinyl)-1-(piperidine-3-carbonyl)piperidine-3-carboxamide
CID 119856395
N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
CID 55813142
(3R)-N-(5-bromo-2-pyridinyl)-1-(7-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine-3-carboxamide
CID 51960674
(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844
N-(5-bromo-2-pyridinyl)-1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidine-3-carboxamide
CID 55931134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate (CID 51960685) is methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate?
The InChIKey is WQSMYVPBFYLAAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-28-20(27)14-6-4-13(5-7-14)19(26)24-10-2-3-15(12-24)18(25)23-17-9-8-16(21)11-22-17/h4-9,11,15H,2-3,10,12H2,1H3,(H,22,23,25)/t15-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate?
methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate has a molecular weight of 446.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 51960685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).