[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C29H36N6O5 — CID 146349347

About [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146349347) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146349347
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CC(C)=Cc1ccnc2cc(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12
• InChI: InChI=1S/C29H36N6O5/c1-19(2)16-20-13-14-30-23-17-21(31-26(20)23)18-35-15-9-10-22(28(35)38)32-27(37)24(40-29(39)34(5)6)11-7-8-12-25(36)33(3)4/h8-10,12-17,24,31H,7,11,18H2,1-6H3,(H,32,37)/b12-8+/t24-/m0/s1
• InChIKey: GHACRTDKOOATIK-JIWMQAFSSA-N
• XLogP: 3.63
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.63
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 [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146349347) is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)=Cc1ccnc2cc(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12.

What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is GHACRTDKOOATIK-JIWMQAFSSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-19(2)16-20-13-14-30-23-17-21(31-26(20)23)18-35-15-9-10-22(28(35)38)32-27(37)24(40-29(39)34(5)6)11-7-8-12-25(36)33(3)4/h8-10,12-17,24,31H,7,11,18H2,1-6H3,(H,32,37)/b12-8+/t24-/m0/s1.

What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 548.64 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146349347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).