tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate

C26H47N7O4 — CID 123258628

IUPACtert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate
SMILESCn1ncc(N)c1N1CCCC(CN(C(=O)OC(C)(C)C)N(CC2CCCNC2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H47N7O4/c1-25(2,3)36-23(34)32(17-19-10-8-12-28-14-19)33(24(35)37-26(4,5)6)18-20-11-9-13-31(16-20)22-21(27)15-29-30(22)7/h15,19-20,28H,8-14,16-18,27H2,1-7H3
InChIKeyQPUBCOQXJSDQKU-UHFFFAOYSA-N
MW521.71 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate

tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate (PubChem CID 123258628) has the molecular formula C26H47N7O4 and a molecular weight of 521.71 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate
PubChem CID123258628
Molecular FormulaC26H47N7O4
Molecular Weight521.71 g/mol
Exact Mass521.37
IUPAC Nametert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate
SMILESCn1ncc(N)c1N1CCCC(CN(C(=O)OC(C)(C)C)N(CC2CCCNC2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H47N7O4/c1-25(2,3)36-23(34)32(17-19-10-8-12-28-14-19)33(24(35)37-26(4,5)6)18-20-11-9-13-31(16-20)22-21(27)15-29-30(22)7/h15,19-20,28H,8-14,16-18,27H2,1-7H3
InChIKeyQPUBCOQXJSDQKU-UHFFFAOYSA-N
XLogP3.61
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate (CID 123258628) is tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate is Cn1ncc(N)c1N1CCCC(CN(C(=O)OC(C)(C)C)N(CC2CCCNC2)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate?
The InChIKey is QPUBCOQXJSDQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O4/c1-25(2,3)36-23(34)32(17-19-10-8-12-28-14-19)33(24(35)37-26(4,5)6)18-20-11-9-13-31(16-20)22-21(27)15-29-30(22)7/h15,19-20,28H,8-14,16-18,27H2,1-7H3.
What are the key properties of tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate?
tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate has a molecular weight of 521.71 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-3-ylmethyl)amino]carbamate is sourced from PubChem (CID 123258628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).