(E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate

C28H38N6O5 — CID 153403180

About (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate

(E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate (PubChem CID 153403180) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate
• PubChem CID: 153403180
• Molecular Formula: C28H38N6O5
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.29
• IUPAC Name: (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate
• SMILES: CC(C)Cc1ccnc2cc(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)[nH]c12.COC(N)=O
• InChI: InChI=1S/C26H33N5O3.C2H5NO2/c1-18(2)15-19-12-13-27-22-16-20(28-25(19)22)17-31-14-8-9-21(26(31)34)29-23(32)10-6-5-7-11-24(33)30(3)4;1-5-2(3)4/h7-9,11-14,16,18,28H,5-6,10,15,17H2,1-4H3,(H,29,32);1H3,(H2,3,4)/b11-7+
• InChIKey: YDWBGYSGYIIZAL-RVDQCCQOSA-N
• XLogP: 3.44
• TPSA: 152.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

The IUPAC name of (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate (CID 153403180) is (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate.

What is the SMILES notation for (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

The canonical SMILES for (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate is CC(C)Cc1ccnc2cc(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)[nH]c12.COC(N)=O.

What is the InChIKey of (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

The InChIKey is YDWBGYSGYIIZAL-RVDQCCQOSA-N. The full InChI is InChI=1S/C26H33N5O3.C2H5NO2/c1-18(2)15-19-12-13-27-22-16-20(28-25(19)22)17-31-14-8-9-21(26(31)34)29-23(32)10-6-5-7-11-24(33)30(3)4;1-5-2(3)4/h7-9,11-14,16,18,28H,5-6,10,15,17H2,1-4H3,(H,29,32);1H3,(H2,3,4)/b11-7+;.

What are the key properties of (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

(E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate has a molecular weight of 538.65 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate is sourced from PubChem (CID 153403180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).