(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate

C22H27N5O6 — CID 55403632

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C(=O)c3ccco3)CC1)n2C
InChIInChI=1S/C22H27N5O6/c1-3-4-9-27-18-17(19(28)24-22(27)31)25(2)16(23-18)13-33-21(30)14-7-10-26(11-8-14)20(29)15-6-5-12-32-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,24,28,31)
InChIKeyJVDGIOZJLDPGGT-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.41
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate (PubChem CID 55403632) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
PubChem CID55403632
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C(=O)c3ccco3)CC1)n2C
InChIInChI=1S/C22H27N5O6/c1-3-4-9-27-18-17(19(28)24-22(27)31)25(2)16(23-18)13-33-21(30)14-7-10-26(11-8-14)20(29)15-6-5-12-32-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,24,28,31)
InChIKeyJVDGIOZJLDPGGT-UHFFFAOYSA-N
XLogP1.41
TPSA132.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate (CID 55403632) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C(=O)c3ccco3)CC1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is JVDGIOZJLDPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-3-4-9-27-18-17(19(28)24-22(27)31)25(2)16(23-18)13-33-21(30)14-7-10-26(11-8-14)20(29)15-6-5-12-32-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,24,28,31).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55403632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).