(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate

C25H31N5O5 — CID 42925645

IUPAC(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
SMILESCCCCn1c(COC(=O)C2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O5/c1-3-4-13-29-20(16-35-24(33)19-11-8-12-28(15-19)17(2)31)26-22-21(29)23(32)27-25(34)30(22)14-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3,(H,27,32,34)
InChIKeyCTSNSHPRKKPNNT-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.04
Rot. Bonds8

About (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate

(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate (PubChem CID 42925645) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
PubChem CID42925645
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
SMILESCCCCn1c(COC(=O)C2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O5/c1-3-4-13-29-20(16-35-24(33)19-11-8-12-28(15-19)17(2)31)26-22-21(29)23(32)27-25(34)30(22)14-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3,(H,27,32,34)
InChIKeyCTSNSHPRKKPNNT-UHFFFAOYSA-N
XLogP2.04
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
The IUPAC name of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate (CID 42925645) is (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate.
What is the SMILES notation for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
The canonical SMILES for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate is CCCCn1c(COC(=O)C2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
The InChIKey is CTSNSHPRKKPNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-3-4-13-29-20(16-35-24(33)19-11-8-12-28(15-19)17(2)31)26-22-21(29)23(32)27-25(34)30(22)14-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3,(H,27,32,34).
What are the key properties of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate is sourced from PubChem (CID 42925645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).