methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C29H37FN6O5 — CID 157232924

About methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 157232924) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 157232924
• Molecular Formula: C29H37FN6O5
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.28
• IUPAC Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1ccc(C)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C29H37FN6O5/c1-17(2)13-22-27-26(20(30)15-31-22)33-24(34-27)16-36-18(3)11-12-19(28(36)39)14-23(37)21(32-29(40)41-6)9-7-8-10-25(38)35(4)5/h8,10-12,15,17,21H,7,9,13-14,16H2,1-6H3,(H,32,40)(H,33,34)/b10-8+/t21-/m0/s1
• InChIKey: AUHQGMBOIJRVCN-DJGBTNNQSA-N
• XLogP: 3.07
• TPSA: 139.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
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,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 157232924) is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1ccc(C)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The InChIKey is AUHQGMBOIJRVCN-DJGBTNNQSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-17(2)13-22-27-26(20(30)15-31-22)33-24(34-27)16-36-18(3)11-12-19(28(36)39)14-23(37)21(32-29(40)41-6)9-7-8-10-25(38)35(4)5/h8,10-12,15,17,21H,7,9,13-14,16H2,1-6H3,(H,32,40)(H,33,34)/b10-8+/t21-/m0/s1.

What are the key properties of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 157232924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).