tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate

C21H31N5O5 — CID 146363531

IUPACtert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate
SMILES[H]/N=C(/Cn1cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O5/c1-21(2,3)31-20(30)24-16(22)14-26-13-9-10-15(19(26)29)23-17(27)11-7-6-8-12-18(28)25(4)5/h8-10,12-13H,6-7,11,14H2,1-5H3,(H,23,27)(H2,22,24,30)/b12-8+
InChIKeyQEEGNFYAJFGMNB-XYOKQWHBSA-N
MW433.51 g/mol
LogP2.10
Rot. Bonds8

About tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate

tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate (PubChem CID 146363531) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate
PubChem CID146363531
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Nametert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate
SMILES[H]/N=C(/Cn1cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O5/c1-21(2,3)31-20(30)24-16(22)14-26-13-9-10-15(19(26)29)23-17(27)11-7-6-8-12-18(28)25(4)5/h8-10,12-13H,6-7,11,14H2,1-5H3,(H,23,27)(H2,22,24,30)/b12-8+
InChIKeyQEEGNFYAJFGMNB-XYOKQWHBSA-N
XLogP2.10
TPSA133.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate
CID 153403101
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)benzimidazole-1-carboxylate
CID 170072152
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
(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
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
(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
ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 170074504
(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 153403171
(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170072589
(E)-N'-[1-[[5-ethenyl-4-[(E)-4-hydroxy-5-methylhex-2-en-3-yl]-1H-imidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;formamide;methoxymethane
CID 153403095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate (CID 146363531) is tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate is [H]/N=C(/Cn1cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate?
The InChIKey is QEEGNFYAJFGMNB-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-21(2,3)31-20(30)24-16(22)14-26-13-9-10-15(19(26)29)23-17(27)11-7-6-8-12-18(28)25(4)5/h8-10,12-13H,6-7,11,14H2,1-5H3,(H,23,27)(H2,22,24,30)/b12-8+.
What are the key properties of tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate?
tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate has a molecular weight of 433.51 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]ethanimidoyl]carbamate is sourced from PubChem (CID 146363531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).