methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C29H37FN6O5 — CID 146348992

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146348992) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 146348992
• Molecular Formula: C29H37FN6O5
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.28
• IUPAC Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(C)n(Cc2cc3ncc(F)c(CC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C29H37FN6O5/c1-17(2)13-20-21(30)15-31-24-14-19(32-26(20)24)16-36-18(3)11-12-23(28(36)39)33-27(38)22(34-29(40)41-6)9-7-8-10-25(37)35(4)5/h8,10-12,14-15,17,22,32H,7,9,13,16H2,1-6H3,(H,33,38)(H,34,40)/b10-8+/t22-/m0/s1
• InChIKey: IBDFMJZUINPXBG-RCHCNPRSSA-N
• XLogP: 3.51
• TPSA: 138.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
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,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146348992) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(C)n(Cc2cc3ncc(F)c(CC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is IBDFMJZUINPXBG-RCHCNPRSSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-17(2)13-20-21(30)15-31-24-14-19(32-26(20)24)16-36-18(3)11-12-23(28(36)39)33-27(38)22(34-29(40)41-6)9-7-8-10-25(37)35(4)5/h8,10-12,14-15,17,22,32H,7,9,13,16H2,1-6H3,(H,33,38)(H,34,40)/b10-8+/t22-/m0/s1.

What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146348992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).