2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide

C30H37N7O3 — CID 10187286

IUPAC2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C30H37N7O3/c1-3-33(4-2)25(38)22-37-28(39)26-27(36(30(37)40)21-24-14-9-6-10-15-24)32-29(34-18-11-16-31-17-19-34)35(26)20-23-12-7-5-8-13-23/h5-10,12-15,31H,3-4,11,16-22H2,1-2H3
InChIKeyNTHAWSJFDJMXJT-UHFFFAOYSA-N
MW543.67 g/mol
LogP2.12
Rot. Bonds9

About 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide

2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide (PubChem CID 10187286) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
PubChem CID10187286
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C30H37N7O3/c1-3-33(4-2)25(38)22-37-28(39)26-27(36(30(37)40)21-24-14-9-6-10-15-24)32-29(34-18-11-16-31-17-19-34)35(26)20-23-12-7-5-8-13-23/h5-10,12-15,31H,3-4,11,16-22H2,1-2H3
InChIKeyNTHAWSJFDJMXJT-UHFFFAOYSA-N
XLogP2.12
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide (CID 10187286) is 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide?
The InChIKey is NTHAWSJFDJMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-3-33(4-2)25(38)22-37-28(39)26-27(36(30(37)40)21-24-14-9-6-10-15-24)32-29(34-18-11-16-31-17-19-34)35(26)20-23-12-7-5-8-13-23/h5-10,12-15,31H,3-4,11,16-22H2,1-2H3.
What are the key properties of 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide?
2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide has a molecular weight of 543.67 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 10187286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).