[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C30H40FN7O5 — CID 146347730

IUPAC[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCc1cc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1C
InChIInChI=1S/C30H40FN7O5/c1-17(2)13-21-27-26(20(31)15-32-21)34-24(35-27)16-38-19(4)18(3)14-22(29(38)41)33-28(40)23(43-30(42)37(7)8)11-9-10-12-25(39)36(5)6/h10,12,14-15,17,23H,9,11,13,16H2,1-8H3,(H,33,40)(H,34,35)/b12-10+/t23-/m0/s1
InChIKeyUOGYESLOUKCTDC-XDQZKXAQSA-N
MW597.69 g/mol
LogP3.55
Rot. Bonds11

About [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347730) has the molecular formula C30H40FN7O5 and a molecular weight of 597.69 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347730
Molecular FormulaC30H40FN7O5
Molecular Weight597.69 g/mol
Exact Mass597.31
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCc1cc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1C
InChIInChI=1S/C30H40FN7O5/c1-17(2)13-21-27-26(20(31)15-32-21)34-24(35-27)16-38-19(4)18(3)14-22(29(38)41)33-28(40)23(43-30(42)37(7)8)11-9-10-12-25(39)36(5)6/h10,12,14-15,17,23H,9,11,13,16H2,1-8H3,(H,33,40)(H,34,35)/b12-10+/t23-/m0/s1
InChIKeyUOGYESLOUKCTDC-XDQZKXAQSA-N
XLogP3.55
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347730) is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is Cc1cc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1C.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is UOGYESLOUKCTDC-XDQZKXAQSA-N. The full InChI is InChI=1S/C30H40FN7O5/c1-17(2)13-21-27-26(20(31)15-32-21)34-24(35-27)16-38-19(4)18(3)14-22(29(38)41)33-28(40)23(43-30(42)37(7)8)11-9-10-12-25(39)36(5)6/h10,12,14-15,17,23H,9,11,13,16H2,1-8H3,(H,33,40)(H,34,35)/b12-10+/t23-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 597.69 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).