ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate

C26H29N5O4 — CID 78369501

IUPACethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN3C2=NC2C3C(=O)N(CCCc3ccccc3)C(=O)N2C)cc1
InChIInChI=1S/C26H29N5O4/c1-3-35-24(33)19-11-13-20(14-12-19)29-16-17-30-21-22(27-25(29)30)28(2)26(34)31(23(21)32)15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-22H,3,7,10,15-17H2,1-2H3
InChIKeyKUHFMCODCXDTPZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.58
Rot. Bonds7

About ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate

ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate (PubChem CID 78369501) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate
PubChem CID78369501
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nameethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN3C2=NC2C3C(=O)N(CCCc3ccccc3)C(=O)N2C)cc1
InChIInChI=1S/C26H29N5O4/c1-3-35-24(33)19-11-13-20(14-12-19)29-16-17-30-21-22(27-25(29)30)28(2)26(34)31(23(21)32)15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-22H,3,7,10,15-17H2,1-2H3
InChIKeyKUHFMCODCXDTPZ-UHFFFAOYSA-N
XLogP2.58
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 78413797
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide
CID 78345761
6-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
6-(2,4-dimethylphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73283825
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358
3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 78461519
2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73281507
2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369400
ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate
CID 73276820
4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73284127

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate (CID 78369501) is ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate is CCOC(=O)c1ccc(N2CCN3C2=NC2C3C(=O)N(CCCc3ccccc3)C(=O)N2C)cc1.
What is the InChIKey of ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate?
The InChIKey is KUHFMCODCXDTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-3-35-24(33)19-11-13-20(14-12-19)29-16-17-30-21-22(27-25(29)30)28(2)26(34)31(23(21)32)15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-22H,3,7,10,15-17H2,1-2H3.
What are the key properties of ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate?
ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate has a molecular weight of 475.55 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate is sourced from PubChem (CID 78369501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).