tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate

C21H28N4O3 — CID 175022119

IUPACtert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCNc1ccc(-c2cccnc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C21H28N4O3/c1-20(2,3)28-19(26)25-12-9-21(27,10-13-25)18-16(6-5-11-23-18)15-7-8-17(22-4)24-14-15/h5-8,11,14,27H,9-10,12-13H2,1-4H3,(H,22,24)
InChIKeyKHKMJTJKLZZPHX-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 175022119) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID175022119
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCNc1ccc(-c2cccnc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C21H28N4O3/c1-20(2,3)28-19(26)25-12-9-21(27,10-13-25)18-16(6-5-11-23-18)15-7-8-17(22-4)24-14-15/h5-8,11,14,27H,9-10,12-13H2,1-4H3,(H,22,24)
InChIKeyKHKMJTJKLZZPHX-UHFFFAOYSA-N
XLogP3.40
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate with MolForge

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Related Compounds

lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 87898685
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 3-oxospiro[furo[2,3-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 142434085
tert-butyl 4-hydroxy-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate
CID 170437281
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 7-oxospiro[6,8-dihydroquinoline-5,4'-piperidine]-1'-carboxylate
CID 176821528
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
tert-butyl 3-trimethylstannylspiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70343549
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate (CID 175022119) is tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate is CNc1ccc(-c2cccnc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is KHKMJTJKLZZPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-20(2,3)28-19(26)25-12-9-21(27,10-13-25)18-16(6-5-11-23-18)15-7-8-17(22-4)24-14-15/h5-8,11,14,27H,9-10,12-13H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 175022119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).