[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate

C31H36N8O5 — CID 146348791

IUPAC[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3ncnc(CCc4ccccc4)c3[nH]2)c1=O
InChIInChI=1S/C31H36N8O5/c1-37(2)26(40)15-9-8-14-24(44-31(43)38(3)4)29(41)34-23-13-10-18-39(30(23)42)19-25-35-27-22(32-20-33-28(27)36-25)17-16-21-11-6-5-7-12-21/h5-7,9-13,15,18,20,24H,8,14,16-17,19H2,1-4H3,(H,34,41)(H,32,33,35,36)/b15-9+
InChIKeyKXSOBTQDTRNLPS-OQLLNIDSSA-N
MW600.68 g/mol
LogP2.78
Rot. Bonds12

About [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate

[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348791) has the molecular formula C31H36N8O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348791
Molecular FormulaC31H36N8O5
Molecular Weight600.68 g/mol
Exact Mass600.28
IUPAC Name[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3ncnc(CCc4ccccc4)c3[nH]2)c1=O
InChIInChI=1S/C31H36N8O5/c1-37(2)26(40)15-9-8-14-24(44-31(43)38(3)4)29(41)34-23-13-10-18-39(30(23)42)19-25-35-27-22(32-20-33-28(27)36-25)17-16-21-11-6-5-7-12-21/h5-7,9-13,15,18,20,24H,8,14,16-17,19H2,1-4H3,(H,34,41)(H,32,33,35,36)/b15-9+
InChIKeyKXSOBTQDTRNLPS-OQLLNIDSSA-N
XLogP2.78
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348791) is [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3ncnc(CCc4ccccc4)c3[nH]2)c1=O.
What is the InChIKey of [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is KXSOBTQDTRNLPS-OQLLNIDSSA-N. The full InChI is InChI=1S/C31H36N8O5/c1-37(2)26(40)15-9-8-14-24(44-31(43)38(3)4)29(41)34-23-13-10-18-39(30(23)42)19-25-35-27-22(32-20-33-28(27)36-25)17-16-21-11-6-5-7-12-21/h5-7,9-13,15,18,20,24H,8,14,16-17,19H2,1-4H3,(H,34,41)(H,32,33,35,36)/b15-9+.
What are the key properties of [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 600.68 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).