tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C21H26N6O4 — CID 169033337

IUPACtert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cc(Nc2nc(N3C[C@H]4C[C@@H]3CN4C(=O)OC(C)(C)C)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C21H26N6O4/c1-13-9-14(7-8-22-13)23-19-17(27(29)30)5-6-18(24-19)25-11-16-10-15(25)12-26(16)20(28)31-21(2,3)4/h5-9,15-16H,10-12H2,1-4H3,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyYGSDFBDSJYZJCZ-HZPDHXFCSA-N
MW426.48 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169033337) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID169033337
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Nametert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cc(Nc2nc(N3C[C@H]4C[C@@H]3CN4C(=O)OC(C)(C)C)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C21H26N6O4/c1-13-9-14(7-8-22-13)23-19-17(27(29)30)5-6-18(24-19)25-11-16-10-15(25)12-26(16)20(28)31-21(2,3)4/h5-9,15-16H,10-12H2,1-4H3,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyYGSDFBDSJYZJCZ-HZPDHXFCSA-N
XLogP3.63
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.63
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'}

Analyze tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033408
tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033535
tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 123869820
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 123172641
tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175927717
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538955
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652834
tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539290
tert-butyl (1S,4S)-5-[4-(1,4-dimethoxy-4-oxobutan-2-yl)-2-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 140744553

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169033337) is tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1cc(Nc2nc(N3C[C@H]4C[C@@H]3CN4C(=O)OC(C)(C)C)ccc2[N+](=O)[O-])ccn1.
What is the InChIKey of tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YGSDFBDSJYZJCZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-13-9-14(7-8-22-13)23-19-17(27(29)30)5-6-18(24-19)25-11-16-10-15(25)12-26(16)20(28)31-21(2,3)4/h5-9,15-16H,10-12H2,1-4H3,(H,22,23,24)/t15-,16-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169033337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).