tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate

C22H32N6O3 — CID 164921136

IUPACtert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate
SMILESCOc1cc(C(=N/N)/C(C)=N/C2CCCN(C(=O)OC(C)(C)C)CC2)cc2nccn12
InChIInChI=1S/C22H32N6O3/c1-15(20(26-23)16-13-18-24-9-12-28(18)19(14-16)30-5)25-17-7-6-10-27(11-8-17)21(29)31-22(2,3)4/h9,12-14,17H,6-8,10-11,23H2,1-5H3/b25-15+,26-20+
InChIKeyIFGRRFXTAUXSFD-CZAQHAADSA-N
MW428.54 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate

tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate (PubChem CID 164921136) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate
PubChem CID164921136
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Nametert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate
SMILESCOc1cc(C(=N/N)/C(C)=N/C2CCCN(C(=O)OC(C)(C)C)CC2)cc2nccn12
InChIInChI=1S/C22H32N6O3/c1-15(20(26-23)16-13-18-24-9-12-28(18)19(14-16)30-5)25-17-7-6-10-27(11-8-17)21(29)31-22(2,3)4/h9,12-14,17H,6-8,10-11,23H2,1-5H3/b25-15+,26-20+
InChIKeyIFGRRFXTAUXSFD-CZAQHAADSA-N
XLogP3.26
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate
CID 164920733
tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate
CID 169267540
tert-butyl 4-[[(1Z)-1-[5-[1-(6-chloro-3-pyridinyl)ethoxy]-3-cyanoimidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]piperidine-1-carboxylate
CID 164920819
tert-butyl 4-[[(1Z)-1-[3-cyano-5-(3-methyl-1-pyridin-2-ylbutoxy)imidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]piperidine-1-carboxylate
CID 164920979
tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate
CID 164921041
tert-butyl 3-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 142415431
tert-butyl 4-(2-propan-2-ylimidazol-1-yl)piperidine-1-carboxylate
CID 23084185
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl 4-(3-methylimidazo[1,2-a]pyridin-7-yl)piperidine-1-carboxylate
CID 144544784
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate (CID 164921136) is tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate is COc1cc(C(=N/N)/C(C)=N/C2CCCN(C(=O)OC(C)(C)C)CC2)cc2nccn12.
What is the InChIKey of tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate?
The InChIKey is IFGRRFXTAUXSFD-CZAQHAADSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-15(20(26-23)16-13-18-24-9-12-28(18)19(14-16)30-5)25-17-7-6-10-27(11-8-17)21(29)31-22(2,3)4/h9,12-14,17H,6-8,10-11,23H2,1-5H3/b25-15+,26-20+.
What are the key properties of tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate?
tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate is sourced from PubChem (CID 164921136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).