tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate

C22H35N5O3 — CID 70946310

IUPACtert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate
SMILESCN1CCN(C2(CNC(=O)c3ccncc3)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H35N5O3/c1-21(2,3)30-20(29)26-11-7-22(8-12-26,27-15-13-25(4)14-16-27)17-24-19(28)18-5-9-23-10-6-18/h5-6,9-10H,7-8,11-17H2,1-4H3,(H,24,28)
InChIKeyYSPNWXZYJDINBR-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.83
Rot. Bonds4

About tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate (PubChem CID 70946310) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate
PubChem CID70946310
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nametert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate
SMILESCN1CCN(C2(CNC(=O)c3ccncc3)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H35N5O3/c1-21(2,3)30-20(29)26-11-7-22(8-12-26,27-15-13-25(4)14-16-27)17-24-19(28)18-5-9-23-10-6-18/h5-6,9-10H,7-8,11-17H2,1-4H3,(H,24,28)
InChIKeyYSPNWXZYJDINBR-UHFFFAOYSA-N
XLogP1.83
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-(4-cyclopropylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylic acid
CID 69022448
N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]-3-pyridin-4-ylbenzamide
CID 118793572
[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91925174
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67217796
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 4-methyl-4-(pyrimidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107254388
tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate
CID 59293786
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 71715127
tert-butyl (2S)-2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 121499158
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate (CID 70946310) is tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate is CN1CCN(C2(CNC(=O)c3ccncc3)CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate?
The InChIKey is YSPNWXZYJDINBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-21(2,3)30-20(29)26-11-7-22(8-12-26,27-15-13-25(4)14-16-27)17-24-19(28)18-5-9-23-10-6-18/h5-6,9-10H,7-8,11-17H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70946310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).