tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H28N6O4 — CID 175927717

IUPACtert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc(Nc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H28N6O4/c1-14-11-18(25-20(19(14)28(30)31)24-15-7-9-23-10-8-15)26-12-16-5-6-17(13-26)27(16)21(29)32-22(2,3)4/h7-11,16-17H,5-6,12-13H2,1-4H3,(H,23,24,25)/t16-,17+
InChIKeyFXQWLHWOBCNMLF-CALCHBBNSA-N
MW440.50 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175927717) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175927717
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nametert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc(Nc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H28N6O4/c1-14-11-18(25-20(19(14)28(30)31)24-15-7-9-23-10-8-15)26-12-16-5-6-17(13-26)27(16)21(29)32-22(2,3)4/h7-11,16-17H,5-6,12-13H2,1-4H3,(H,23,24,25)/t16-,17+
InChIKeyFXQWLHWOBCNMLF-CALCHBBNSA-N
XLogP4.02
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.02
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 (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-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 (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156777026
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 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 169033331
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 156745201
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 170317861
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46114360
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 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) is tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc(Nc2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FXQWLHWOBCNMLF-CALCHBBNSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-14-11-18(25-20(19(14)28(30)31)24-15-7-9-23-10-8-15)26-12-16-5-6-17(13-26)27(16)21(29)32-22(2,3)4/h7-11,16-17H,5-6,12-13H2,1-4H3,(H,23,24,25)/t16-,17+.
What are the key properties of tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175927717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).