tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate

C25H34N6O4 — CID 46901715

IUPACtert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C25H34N6O4/c1-25(2,3)35-24(32)30-13-11-29(12-14-30)23-17-20(31(33)34)16-21(28-23)18-9-10-26-22(15-18)27-19-7-5-4-6-8-19/h9-10,15-17,19H,4-8,11-14H2,1-3H3,(H,26,27)
InChIKeyLALTWDJZPPIAQL-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46901715) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46901715
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C25H34N6O4/c1-25(2,3)35-24(32)30-13-11-29(12-14-30)23-17-20(31(33)34)16-21(28-23)18-9-10-26-22(15-18)27-19-7-5-4-6-8-19/h9-10,15-17,19H,4-8,11-14H2,1-3H3,(H,26,27)
InChIKeyLALTWDJZPPIAQL-UHFFFAOYSA-N
XLogP4.85
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate (CID 46901715) is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LALTWDJZPPIAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-25(2,3)35-24(32)30-13-11-29(12-14-30)23-17-20(31(33)34)16-21(28-23)18-9-10-26-22(15-18)27-19-7-5-4-6-8-19/h9-10,15-17,19H,4-8,11-14H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-nitro-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46901715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).