tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H33N5O4 — CID 77434357

IUPACtert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(-n2cnc(C(C#N)=CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)nc1
InChIInChI=1S/C25H33N5O4/c1-18-11-12-21(27-15-18)29-16-20(28-17-29)19(14-26)10-8-9-13-30(22(31)33-24(2,3)4)23(32)34-25(5,6)7/h10-12,15-17H,8-9,13H2,1-7H3
InChIKeyFOFYEXJEMNSNRW-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 77434357) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID77434357
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Nametert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(-n2cnc(C(C#N)=CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)nc1
InChIInChI=1S/C25H33N5O4/c1-18-11-12-21(27-15-18)29-16-20(28-17-29)19(14-26)10-8-9-13-30(22(31)33-24(2,3)4)23(32)34-25(5,6)7/h10-12,15-17H,8-9,13H2,1-7H3
InChIKeyFOFYEXJEMNSNRW-UHFFFAOYSA-N
XLogP5.44
TPSA110.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 77434357) is tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc(-n2cnc(C(C#N)=CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)nc1.
What is the InChIKey of tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FOFYEXJEMNSNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-18-11-12-21(27-15-18)29-16-20(28-17-29)19(14-26)10-8-9-13-30(22(31)33-24(2,3)4)23(32)34-25(5,6)7/h10-12,15-17H,8-9,13H2,1-7H3.
What are the key properties of tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 77434357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).