methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C30H34F3N5O5 — CID 159124434

About methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 159124434) has the molecular formula C30H34F3N5O5 and a molecular weight of 601.63 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]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-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 159124434
• Molecular Formula: C30H34F3N5O5
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.25
• IUPAC Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]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)Cc1cccn(Cc2cc3ncc(C(F)(F)F)c(C=C(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C30H34F3N5O5/c1-18(2)13-21-22(30(31,32)33)16-34-24-15-20(35-27(21)24)17-38-12-8-9-19(28(38)41)14-25(39)23(36-29(42)43-5)10-6-7-11-26(40)37(3)4/h7-9,11-13,15-16,23,35H,6,10,14,17H2,1-5H3,(H,36,42)/b11-7+/t23-/m0/s1
• InChIKey: KGCKVENKZKHHCF-BVRWQAIYSA-N
• XLogP: 4.48
• TPSA: 126.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]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-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 159124434) is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]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-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]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-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]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)Cc1cccn(Cc2cc3ncc(C(F)(F)F)c(C=C(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The InChIKey is KGCKVENKZKHHCF-BVRWQAIYSA-N. The full InChI is InChI=1S/C30H34F3N5O5/c1-18(2)13-21-22(30(31,32)33)16-34-24-15-20(35-27(21)24)17-38-12-8-9-19(28(38)41)14-25(39)23(36-29(42)43-5)10-6-7-11-26(40)37(3)4/h7-9,11-13,15-16,23,35H,6,10,14,17H2,1-5H3,(H,36,42)/b11-7+/t23-/m0/s1.

What are the key properties of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 601.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylprop-1-enyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 159124434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).