[(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

C32H43N5O5 — CID 157211293

About [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

[(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (PubChem CID 157211293) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• PubChem CID: 157211293
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• SMILES: Cc1cnc2c(C)c(Cn3cccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c2c1CC(C)C
• InChI: InChI=1S/C32H43N5O5/c1-20(2)16-24-21(3)18-33-29-22(4)25(34-30(24)29)19-37-15-11-12-23(31(37)40)17-26(38)27(42-32(41)36(7)8)13-9-10-14-28(39)35(5)6/h10-12,14-15,18,20,27,34H,9,13,16-17,19H2,1-8H3/b14-10+/t27-/m0/s1
• InChIKey: ARXLYTOXUDEMOI-UBRULYAKSA-N
• XLogP: 4.19
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
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 [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (CID 157211293) is [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is Cc1cnc2c(C)c(Cn3cccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c2c1CC(C)C.

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

The InChIKey is ARXLYTOXUDEMOI-UBRULYAKSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-20(2)16-24-21(3)18-33-29-22(4)25(34-30(24)29)19-37-15-11-12-23(31(37)40)17-26(38)27(42-32(41)36(7)8)13-9-10-14-28(39)35(5)6/h10-12,14-15,18,20,27,34H,9,13,16-17,19H2,1-8H3/b14-10+/t27-/m0/s1.

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

[(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 577.73 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S)-8-(dimethylamino)-1-[1-[[3,6-dimethyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 157211293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).