tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate

C23H31N7O3 — CID 164920733

IUPACtert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate
SMILESCOc1cc(C(=N/N)/C(C)=N/C2CCCN(C(=O)OC(C)(C)C)CC2)cc2ncc(C#N)n12
InChIInChI=1S/C23H31N7O3/c1-15(27-17-7-6-9-29(10-8-17)22(31)33-23(2,3)4)21(28-25)16-11-19-26-14-18(13-24)30(19)20(12-16)32-5/h11-12,14,17H,6-10,25H2,1-5H3/b27-15+,28-21+
InChIKeyBNAYXEDLWBMSBP-SQGBZJBISA-N
MW453.55 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate

tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate (PubChem CID 164920733) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate
PubChem CID164920733
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Nametert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate
SMILESCOc1cc(C(=N/N)/C(C)=N/C2CCCN(C(=O)OC(C)(C)C)CC2)cc2ncc(C#N)n12
InChIInChI=1S/C23H31N7O3/c1-15(27-17-7-6-9-29(10-8-17)22(31)33-23(2,3)4)21(28-25)16-11-19-26-14-18(13-24)30(19)20(12-16)32-5/h11-12,14,17H,6-10,25H2,1-5H3/b27-15+,28-21+
InChIKeyBNAYXEDLWBMSBP-SQGBZJBISA-N
XLogP3.13
TPSA130.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate is COc1cc(C(=N/N)/C(C)=N/C2CCCN(C(=O)OC(C)(C)C)CC2)cc2ncc(C#N)n12.
What is the InChIKey of tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate?
The InChIKey is BNAYXEDLWBMSBP-SQGBZJBISA-N. The full InChI is InChI=1S/C23H31N7O3/c1-15(27-17-7-6-9-29(10-8-17)22(31)33-23(2,3)4)21(28-25)16-11-19-26-14-18(13-24)30(19)20(12-16)32-5/h11-12,14,17H,6-10,25H2,1-5H3/b27-15+,28-21+.
What are the key properties of tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate?
tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate is sourced from PubChem (CID 164920733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).