tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

C20H31IN4O2 — CID 177363385

IUPACtert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(I)cn3)CC2)CC1
InChIInChI=1S/C20H31IN4O2/c1-20(2,3)27-19(26)25-8-6-16(7-9-25)15-23-10-12-24(13-11-23)18-5-4-17(21)14-22-18/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyUZTMPVGVZFNUBQ-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 177363385) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID177363385
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Nametert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(I)cn3)CC2)CC1
InChIInChI=1S/C20H31IN4O2/c1-20(2,3)27-19(26)25-8-6-16(7-9-25)15-23-10-12-24(13-11-23)18-5-4-17(21)14-22-18/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyUZTMPVGVZFNUBQ-UHFFFAOYSA-N
XLogP3.46
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 171774165
tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
CID 170276708
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide
CID 161088539
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 177363385) is tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(I)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is UZTMPVGVZFNUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31IN4O2/c1-20(2,3)27-19(26)25-8-6-16(7-9-25)15-23-10-12-24(13-11-23)18-5-4-17(21)14-22-18/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 486.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177363385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).