tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate

C25H35N5O5 — CID 153403101

IUPACtert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate
SMILESCc1nc(Cn2cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)n(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C25H35N5O5/c1-17-18(2)30(24(34)35-25(3,4)5)20(26-17)16-29-15-11-12-19(23(29)33)27-21(31)13-9-8-10-14-22(32)28(6)7/h10-12,14-15H,8-9,13,16H2,1-7H3,(H,27,31)/b14-10+
InChIKeyALKFQIDQTKZWLT-GXDHUFHOSA-N
MW485.59 g/mol
LogP3.25
Rot. Bonds8

About tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate (PubChem CID 153403101) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate
PubChem CID153403101
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate
SMILESCc1nc(Cn2cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)n(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C25H35N5O5/c1-17-18(2)30(24(34)35-25(3,4)5)20(26-17)16-29-15-11-12-19(23(29)33)27-21(31)13-9-8-10-14-22(32)28(6)7/h10-12,14-15H,8-9,13,16H2,1-7H3,(H,27,31)/b14-10+
InChIKeyALKFQIDQTKZWLT-GXDHUFHOSA-N
XLogP3.25
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)benzimidazole-1-carboxylate
CID 170072152
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate
CID 153402955
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate
CID 170077069
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate
CID 170077273
tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
CID 170073131
ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 170074504
tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate
CID 146363531
(E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate
CID 153403256
(E)-N,N-dimethyl-N'-[1-[[6-methyl-4-(2-methylpropyl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
CID 170071375
(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170077580
(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 153403171
2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid
CID 146348923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate (CID 153403101) is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate is Cc1nc(Cn2cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)n(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate?
The InChIKey is ALKFQIDQTKZWLT-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-17-18(2)30(24(34)35-25(3,4)5)20(26-17)16-29-15-11-12-19(23(29)33)27-21(31)13-9-8-10-14-22(32)28(6)7/h10-12,14-15H,8-9,13,16H2,1-7H3,(H,27,31)/b14-10+.
What are the key properties of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate is sourced from PubChem (CID 153403101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).