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

C31H40N8O3 — CID 164920979

IUPACtert-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
SMILESCC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=N\N)c1cc(OC(CC(C)C)c2ccccn2)n2c(C#N)cnc2c1
InChIInChI=1S/C31H40N8O3/c1-20(2)15-26(25-9-7-8-12-34-25)41-28-17-22(16-27-35-19-24(18-32)39(27)28)29(37-33)21(3)36-23-10-13-38(14-11-23)30(40)42-31(4,5)6/h7-9,12,16-17,19-20,23,26H,10-11,13-15,33H2,1-6H3/b36-21+,37-29+
InChIKeyJXYLNIDIEDNOBC-WUXYMUPQSA-N
MW572.71 g/mol
LogP5.29
Rot. Bonds8

About 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

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 (PubChem CID 164920979) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164920979
Molecular FormulaC31H40N8O3
Molecular Weight572.71 g/mol
Exact Mass572.32
IUPAC Nametert-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
SMILESCC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=N\N)c1cc(OC(CC(C)C)c2ccccn2)n2c(C#N)cnc2c1
InChIInChI=1S/C31H40N8O3/c1-20(2)15-26(25-9-7-8-12-34-25)41-28-17-22(16-27-35-19-24(18-32)39(27)28)29(37-33)21(3)36-23-10-13-38(14-11-23)30(40)42-31(4,5)6/h7-9,12,16-17,19-20,23,26H,10-11,13-15,33H2,1-6H3/b36-21+,37-29+
InChIKeyJXYLNIDIEDNOBC-WUXYMUPQSA-N
XLogP5.29
TPSA143.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=N\N)c1cc(OC(CC(C)C)c2ccccn2)n2c(C#N)cnc2c1.
What is the InChIKey of 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?
The InChIKey is JXYLNIDIEDNOBC-WUXYMUPQSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-20(2)15-26(25-9-7-8-12-34-25)41-28-17-22(16-27-35-19-24(18-32)39(27)28)29(37-33)21(3)36-23-10-13-38(14-11-23)30(40)42-31(4,5)6/h7-9,12,16-17,19-20,23,26H,10-11,13-15,33H2,1-6H3/b36-21+,37-29+.
What are the key properties of 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?
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 has a molecular weight of 572.71 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164920979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).