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

C26H29N5O4 — CID 71142488

IUPACtert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H29N5O4/c1-25(2,3)35-24(32)30-26(16-7-17-26)18-10-12-20(13-11-18)28-23-21(31(33)34)14-15-22(29-23)27-19-8-5-4-6-9-19/h4-6,8-15H,7,16-17H2,1-3H3,(H,30,32)(H2,27,28,29)
InChIKeyLUYAUDOFKULVKL-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.38
Rot. Bonds7

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

tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142488) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
PubChem CID71142488
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nametert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H29N5O4/c1-25(2,3)35-24(32)30-26(16-7-17-26)18-10-12-20(13-11-18)28-23-21(31(33)34)14-15-22(29-23)27-19-8-5-4-6-9-19/h4-6,8-15H,7,16-17H2,1-3H3,(H,30,32)(H2,27,28,29)
InChIKeyLUYAUDOFKULVKL-UHFFFAOYSA-N
XLogP6.38
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.38
H-Bond Donors ≤ 53
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-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (CID 71142488) is tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The InChIKey is LUYAUDOFKULVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-25(2,3)35-24(32)30-26(16-7-17-26)18-10-12-20(13-11-18)28-23-21(31(33)34)14-15-22(29-23)27-19-8-5-4-6-9-19/h4-6,8-15H,7,16-17H2,1-3H3,(H,30,32)(H2,27,28,29).
What are the key properties of tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).