N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide

C26H35N7O4 — CID 3856684

IUPACN-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C26H35N7O4/c1-5-18-9-7-10-19(6-2)22(18)28-20(34)15-31-11-8-12-32(14-13-31)21(35)16-33-17-27-24-23(33)25(36)30(4)26(37)29(24)3/h7,9-10,17H,5-6,8,11-16H2,1-4H3,(H,28,34)
InChIKeyCTNXAYXDFZQLCB-UHFFFAOYSA-N
MW509.61 g/mol
LogP0.73
Rot. Bonds7

About N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide

N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 3856684) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID3856684
Molecular FormulaC26H35N7O4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC NameN-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C26H35N7O4/c1-5-18-9-7-10-19(6-2)22(18)28-20(34)15-31-11-8-12-32(14-13-31)21(35)16-33-17-27-24-23(33)25(36)30(4)26(37)29(24)3/h7,9-10,17H,5-6,8,11-16H2,1-4H3,(H,28,34)
InChIKeyCTNXAYXDFZQLCB-UHFFFAOYSA-N
XLogP0.73
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione
CID 23878240
7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23966399
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
N-[2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 74227154
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
CID 4860140
N-(2,6-diethylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404084

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide (CID 3856684) is N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is CTNXAYXDFZQLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-5-18-9-7-10-19(6-2)22(18)28-20(34)15-31-11-8-12-32(14-13-31)21(35)16-33-17-27-24-23(33)25(36)30(4)26(37)29(24)3/h7,9-10,17H,5-6,8,11-16H2,1-4H3,(H,28,34).
What are the key properties of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 509.61 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3856684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).