methyl N-[(E)-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]carbamate

C29H38FN7O5 — CID 175140246

About methyl N-[(E)-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]carbamate

methyl N-[(E)-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]carbamate (PubChem CID 175140246) has the molecular formula C29H38FN7O5 and a molecular weight of 583.67 g/mol. Its IUPAC name is methyl N-[(E)-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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-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]carbamate
• PubChem CID: 175140246
• Molecular Formula: C29H38FN7O5
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.29
• IUPAC Name: methyl N-[(E)-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]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cc(C)c(C)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C29H38FN7O5/c1-16(2)12-21-26-25(19(30)14-31-21)34-23(35-26)15-37-18(4)17(3)13-22(28(37)40)32-27(39)20(33-29(41)42-7)10-8-9-11-24(38)36(5)6/h9,11,13-14,16,20H,8,10,12,15H2,1-7H3,(H,32,39)(H,33,41)(H,34,35)/b11-9+
• InChIKey: MJDNRBAGHKHMRJ-PKNBQFBNSA-N
• XLogP: 3.21
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-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]carbamate?

The IUPAC name of methyl N-[(E)-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]carbamate (CID 175140246) is methyl N-[(E)-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]carbamate.

What is the SMILES notation for methyl N-[(E)-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]carbamate?

The canonical SMILES for methyl N-[(E)-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]carbamate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cc(C)c(C)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E)-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]carbamate?

The InChIKey is MJDNRBAGHKHMRJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H38FN7O5/c1-16(2)12-21-26-25(19(30)14-31-21)34-23(35-26)15-37-18(4)17(3)13-22(28(37)40)32-27(39)20(33-29(41)42-7)10-8-9-11-24(38)36(5)6/h9,11,13-14,16,20H,8,10,12,15H2,1-7H3,(H,32,39)(H,33,41)(H,34,35)/b11-9+.

What are the key properties of methyl N-[(E)-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]carbamate?

methyl N-[(E)-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]carbamate has a molecular weight of 583.67 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-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]carbamate is sourced from PubChem (CID 175140246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).