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

C29H36FN5O5 — CID 159019662

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

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 159019662) has the molecular formula C29H36FN5O5 and a molecular weight of 553.64 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]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-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 159019662
• Molecular Formula: C29H36FN5O5
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.27
• IUPAC Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]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(CC2=Nc3c(CC(C)C)ncc(F)c3C2)c1=O
• InChI: InChI=1S/C29H36FN5O5/c1-18(2)13-24-27-21(22(30)16-31-24)15-20(32-27)17-35-12-8-9-19(28(35)38)14-25(36)23(33-29(39)40-5)10-6-7-11-26(37)34(3)4/h7-9,11-12,16,18,23H,6,10,13-15,17H2,1-5H3,(H,33,39)/b11-7+/t23-/m0/s1
• InChIKey: JTNJDXNQPULQLK-BVRWQAIYSA-N
• XLogP: 3.17
• TPSA: 122.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
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-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]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-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 159019662) is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]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-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]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-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]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(CC2=Nc3c(CC(C)C)ncc(F)c3C2)c1=O.

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

The InChIKey is JTNJDXNQPULQLK-BVRWQAIYSA-N. The full InChI is InChI=1S/C29H36FN5O5/c1-18(2)13-24-27-21(22(30)16-31-24)15-20(32-27)17-35-12-8-9-19(28(35)38)14-25(36)23(33-29(39)40-5)10-6-7-11-26(37)34(3)4/h7-9,11-12,16,18,23H,6,10,13-15,17H2,1-5H3,(H,33,39)/b11-7+/t23-/m0/s1.

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

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 553.64 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 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-[[4-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 159019662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).