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

C22H30N6O4 — CID 46901716

IUPACtert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)Nc1cc(-c2cc([N+](=O)[O-])cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1
InChIInChI=1S/C22H30N6O4/c1-15(2)24-19-12-16(6-7-23-19)18-13-17(28(30)31)14-20(25-18)26-8-10-27(11-9-26)21(29)32-22(3,4)5/h6-7,12-15H,8-11H2,1-5H3,(H,23,24)
InChIKeyAPDMKSOLKFKSKF-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.93
Rot. Bonds5

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

tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46901716) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46901716
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nametert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)Nc1cc(-c2cc([N+](=O)[O-])cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1
InChIInChI=1S/C22H30N6O4/c1-15(2)24-19-12-16(6-7-23-19)18-13-17(28(30)31)14-20(25-18)26-8-10-27(11-9-26)21(29)32-22(3,4)5/h6-7,12-15H,8-11H2,1-5H3,(H,23,24)
InChIKeyAPDMKSOLKFKSKF-UHFFFAOYSA-N
XLogP3.93
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.93
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-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 46901716) is tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)Nc1cc(-c2cc([N+](=O)[O-])cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1.
What is the InChIKey of tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is APDMKSOLKFKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-15(2)24-19-12-16(6-7-23-19)18-13-17(28(30)31)14-20(25-18)26-8-10-27(11-9-26)21(29)32-22(3,4)5/h6-7,12-15H,8-11H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-nitro-6-[2-(propan-2-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46901716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).