tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C21H26N6O4 — CID 169033408

IUPACtert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c1ccc([N+](=O)[O-])c(Nc2ccncc2)n1
InChIInChI=1S/C21H26N6O4/c1-21(2,3)31-20(28)26-13-15-4-5-16(26)12-25(15)18-7-6-17(27(29)30)19(24-18)23-14-8-10-22-11-9-14/h6-11,15-16H,4-5,12-13H2,1-3H3,(H,22,23,24)/t15-,16-/m0/s1
InChIKeyDRQKVMDDFBKHIL-HOTGVXAUSA-N
MW426.48 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 169033408) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID169033408
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Nametert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c1ccc([N+](=O)[O-])c(Nc2ccncc2)n1
InChIInChI=1S/C21H26N6O4/c1-21(2,3)31-20(28)26-13-15-4-5-16(26)12-25(15)18-7-6-17(27(29)30)19(24-18)23-14-8-10-22-11-9-14/h6-11,15-16H,4-5,12-13H2,1-3H3,(H,22,23,24)/t15-,16-/m0/s1
InChIKeyDRQKVMDDFBKHIL-HOTGVXAUSA-N
XLogP3.72
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 ≤ 53.72
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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Related Compounds

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
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,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 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 169033331
tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126817264
tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 178148027
tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 156745201
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 169033408) is tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c1ccc([N+](=O)[O-])c(Nc2ccncc2)n1.
What is the InChIKey of tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DRQKVMDDFBKHIL-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-21(2,3)31-20(28)26-13-15-4-5-16(26)12-25(15)18-7-6-17(27(29)30)19(24-18)23-14-8-10-22-11-9-14/h6-11,15-16H,4-5,12-13H2,1-3H3,(H,22,23,24)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 169033408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).