tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate

C23H38ClN7O4 — CID 88558737

IUPACtert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(Cl)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)CC1
InChIInChI=1S/C23H38ClN7O4/c1-22(2,3)34-20(32)25-15-7-11-30(12-8-15)18-27-17(24)28-19(29-18)31-13-9-16(10-14-31)26-21(33)35-23(4,5)6/h15-16H,7-14H2,1-6H3,(H,25,32)(H,26,33)
InChIKeyLUHFPYOUSIONKX-UHFFFAOYSA-N
MW512.06 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 88558737) has the molecular formula C23H38ClN7O4 and a molecular weight of 512.06 g/mol. Its IUPAC name is tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
PubChem CID88558737
Molecular FormulaC23H38ClN7O4
Molecular Weight512.06 g/mol
Exact Mass511.27
IUPAC Nametert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(Cl)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)CC1
InChIInChI=1S/C23H38ClN7O4/c1-22(2,3)34-20(32)25-15-7-11-30(12-8-15)18-27-17(24)28-19(29-18)31-13-9-16(10-14-31)26-21(33)35-23(4,5)6/h15-16H,7-14H2,1-6H3,(H,25,32)(H,26,33)
InChIKeyLUHFPYOUSIONKX-UHFFFAOYSA-N
XLogP3.51
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.06
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate (CID 88558737) is tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc(Cl)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is LUHFPYOUSIONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClN7O4/c1-22(2,3)34-20(32)25-15-7-11-30(12-8-15)18-27-17(24)28-19(29-18)31-13-9-16(10-14-31)26-21(33)35-23(4,5)6/h15-16H,7-14H2,1-6H3,(H,25,32)(H,26,33).
What are the key properties of tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 512.06 g/mol, XLogP of 3.51, 4 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-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 88558737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).