8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione

C22H27N7O3 — CID 70880609

IUPAC8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CC2=Nc3ccccc3OC2(C)C)c(=O)c2[nH]c(N3CCCC(N)C3)nc21
InChIInChI=1S/C22H27N7O3/c1-22(2)16(24-14-8-4-5-9-15(14)32-22)12-29-19(30)17-18(27(3)21(29)31)26-20(25-17)28-10-6-7-13(23)11-28/h4-5,8-9,13H,6-7,10-12,23H2,1-3H3,(H,25,26)
InChIKeyGABLQZOPOMWQCA-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.29
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 70880609) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione
PubChem CID70880609
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CC2=Nc3ccccc3OC2(C)C)c(=O)c2[nH]c(N3CCCC(N)C3)nc21
InChIInChI=1S/C22H27N7O3/c1-22(2)16(24-14-8-4-5-9-15(14)32-22)12-29-19(30)17-18(27(3)21(29)31)26-20(25-17)28-10-6-7-13(23)11-28/h4-5,8-9,13H,6-7,10-12,23H2,1-3H3,(H,25,26)
InChIKeyGABLQZOPOMWQCA-UHFFFAOYSA-N
XLogP1.29
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione
CID 70880584
8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
CID 137058960
8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione
CID 70880601
(3R)-N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidine-3-carboxamide
CID 41032215
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate
CID 4197324
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
7-(3-aminopiperidin-1-yl)-1-[(2-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 70975727
methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate
CID 68860125
8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 154797194
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione (CID 70880609) is 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(CC2=Nc3ccccc3OC2(C)C)c(=O)c2[nH]c(N3CCCC(N)C3)nc21.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is GABLQZOPOMWQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-22(2)16(24-14-8-4-5-9-15(14)32-22)12-29-19(30)17-18(27(3)21(29)31)26-20(25-17)28-10-6-7-13(23)11-28/h4-5,8-9,13H,6-7,10-12,23H2,1-3H3,(H,25,26).
What are the key properties of 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 437.50 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 70880609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).