N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide

C23H30ClN5O5 — CID 59405518

IUPACN-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
SMILESCCCCCn1c(=O)n(CCCCOc2ccc(NC(C)=O)cc2OC)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H30ClN5O5/c1-4-5-6-11-28-20-19(26-22(24)27-20)21(31)29(23(28)32)12-7-8-13-34-17-10-9-16(25-15(2)30)14-18(17)33-3/h9-10,14H,4-8,11-13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyMJJQVTVKQBXVPT-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.56
Rot. Bonds12

About N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide

N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide (PubChem CID 59405518) has the molecular formula C23H30ClN5O5 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
PubChem CID59405518
Molecular FormulaC23H30ClN5O5
Molecular Weight491.98 g/mol
Exact Mass491.19
IUPAC NameN-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
SMILESCCCCCn1c(=O)n(CCCCOc2ccc(NC(C)=O)cc2OC)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H30ClN5O5/c1-4-5-6-11-28-20-19(26-22(24)27-20)21(31)29(23(28)32)12-7-8-13-34-17-10-9-16(25-15(2)30)14-18(17)33-3/h9-10,14H,4-8,11-13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyMJJQVTVKQBXVPT-UHFFFAOYSA-N
XLogP3.56
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
The IUPAC name of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide (CID 59405518) is N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
The canonical SMILES for N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide is CCCCCn1c(=O)n(CCCCOc2ccc(NC(C)=O)cc2OC)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
The InChIKey is MJJQVTVKQBXVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O5/c1-4-5-6-11-28-20-19(26-22(24)27-20)21(31)29(23(28)32)12-7-8-13-34-17-10-9-16(25-15(2)30)14-18(17)33-3/h9-10,14H,4-8,11-13H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide has a molecular weight of 491.98 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide is sourced from PubChem (CID 59405518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).