3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate

C22H28ClN5O4 — CID 59405278

IUPAC3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate
SMILESCCCCCn1c(=O)n(CCCOC(=O)NCc2ccc(C)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H28ClN5O4/c1-3-4-5-11-27-18-17(25-20(23)26-18)19(29)28(22(27)31)12-6-13-32-21(30)24-14-16-9-7-15(2)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyJXQSZVNGEFTWEQ-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.35
Rot. Bonds10

About 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate

3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate (PubChem CID 59405278) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Name3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate
PubChem CID59405278
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Name3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate
SMILESCCCCCn1c(=O)n(CCCOC(=O)NCc2ccc(C)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H28ClN5O4/c1-3-4-5-11-27-18-17(25-20(23)26-18)19(29)28(22(27)31)12-6-13-32-21(30)24-14-16-9-7-15(2)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyJXQSZVNGEFTWEQ-UHFFFAOYSA-N
XLogP3.35
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate
CID 59405495
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 59405108
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
CID 59405518
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate?
The IUPAC name of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate (CID 59405278) is 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate?
The canonical SMILES for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate is CCCCCn1c(=O)n(CCCOC(=O)NCc2ccc(C)cc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate?
The InChIKey is JXQSZVNGEFTWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-3-4-5-11-27-18-17(25-20(23)26-18)19(29)28(22(27)31)12-6-13-32-21(30)24-14-16-9-7-15(2)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H,24,30)(H,25,26).
What are the key properties of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate?
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate has a molecular weight of 461.95 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 59405278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).