tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

C25H33N5O4 — CID 71142837

IUPACtert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCCCC4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C25H33N5O4/c1-24(2,3)34-23(31)28-25(14-7-15-25)18-8-10-19(11-9-18)26-22-20(30(32)33)12-13-21(27-22)29-16-5-4-6-17-29/h8-13H,4-7,14-17H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyZBGVROLXOSLFBI-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142837) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
PubChem CID71142837
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Nametert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCCCC4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C25H33N5O4/c1-24(2,3)34-23(31)28-25(14-7-15-25)18-8-10-19(11-9-18)26-22-20(30(32)33)12-13-21(27-22)29-16-5-4-6-17-29/h8-13H,4-7,14-17H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyZBGVROLXOSLFBI-UHFFFAOYSA-N
XLogP5.63
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (CID 71142837) is tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCCCC4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The InChIKey is ZBGVROLXOSLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-24(2,3)34-23(31)28-25(14-7-15-25)18-8-10-19(11-9-18)26-22-20(30(32)33)12-13-21(27-22)29-16-5-4-6-17-29/h8-13H,4-7,14-17H2,1-3H3,(H,26,27)(H,28,31).
What are the key properties of tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).