tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate

C20H28N6O3 — CID 169267540

IUPACtert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate
SMILESCC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=N\N)c1cc(=O)n2cc[nH]c2c1
InChIInChI=1S/C20H28N6O3/c1-13(18(24-21)14-11-16-22-7-10-26(16)17(27)12-14)23-15-5-8-25(9-6-15)19(28)29-20(2,3)4/h7,10-12,15,22H,5-6,8-9,21H2,1-4H3/b23-13+,24-18+
InChIKeyBUCOQYGDDSNCKE-DOWPPDCRSA-N
MW400.48 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate (PubChem CID 169267540) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate
PubChem CID169267540
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Nametert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate
SMILESCC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=N\N)c1cc(=O)n2cc[nH]c2c1
InChIInChI=1S/C20H28N6O3/c1-13(18(24-21)14-11-16-22-7-10-26(16)17(27)12-14)23-15-5-8-25(9-6-15)19(28)29-20(2,3)4/h7,10-12,15,22H,5-6,8-9,21H2,1-4H3/b23-13+,24-18+
InChIKeyBUCOQYGDDSNCKE-DOWPPDCRSA-N
XLogP2.15
TPSA117.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate
CID 164921136
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-[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-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)
CID 161161216
tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate
CID 177224054
tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
CID 175068445
tert-butyl 4-[amino(ethanehydrazonoyl)amino]piperidine-1-carboxylate
CID 135161885
tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175827
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
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
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate is CC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=N\N)c1cc(=O)n2cc[nH]c2c1.
What is the InChIKey of tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate?
The InChIKey is BUCOQYGDDSNCKE-DOWPPDCRSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13(18(24-21)14-11-16-22-7-10-26(16)17(27)12-14)23-15-5-8-25(9-6-15)19(28)29-20(2,3)4/h7,10-12,15,22H,5-6,8-9,21H2,1-4H3/b23-13+,24-18+.
What are the key properties of tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 169267540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).