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

C23H38N4O2 — CID 75510860

IUPACtert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCN(C)Cc1ccc(N2CCN(C3CCC(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C23H38N4O2/c1-23(2,3)29-22(28)19-7-9-20(10-8-19)26-12-14-27(15-13-26)21-11-6-18(16-24-21)17-25(4)5/h6,11,16,19-20H,7-10,12-15,17H2,1-5H3
InChIKeyLKRGSRRBXVOEPI-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.17
Rot. Bonds5

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

tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate (PubChem CID 75510860) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate
PubChem CID75510860
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Nametert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCN(C)Cc1ccc(N2CCN(C3CCC(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C23H38N4O2/c1-23(2,3)29-22(28)19-7-9-20(10-8-19)26-12-14-27(15-13-26)21-11-6-18(16-24-21)17-25(4)5/h6,11,16,19-20H,7-10,12-15,17H2,1-5H3
InChIKeyLKRGSRRBXVOEPI-UHFFFAOYSA-N
XLogP3.17
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate (CID 75510860) is tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate is CN(C)Cc1ccc(N2CCN(C3CCC(C(=O)OC(C)(C)C)CC3)CC2)nc1.
What is the InChIKey of tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is LKRGSRRBXVOEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-23(2,3)29-22(28)19-7-9-20(10-8-19)26-12-14-27(15-13-26)21-11-6-18(16-24-21)17-25(4)5/h6,11,16,19-20H,7-10,12-15,17H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 75510860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).