1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione

C22H28N8O2 — CID 163947297

IUPAC1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione
SMILESC=Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3CC=CCC3C=N1)c(=O)n2C
InChIInChI=1S/C22H28N8O2/c1-3-29-18-19(26-21(29)28-10-6-8-15(23)12-28)27(2)22(32)30(20(18)31)13-17-24-11-14-7-4-5-9-16(14)25-17/h3-5,11,14-16H,1,6-10,12-13,23H2,2H3/t14?,15-,16?/m1/s1
InChIKeyRWFZRWAABNQUBJ-HWOWSKLDSA-N
MW436.52 g/mol
LogP0.74
Rot. Bonds4

About 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione

1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione (PubChem CID 163947297) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione
PubChem CID163947297
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione
SMILESC=Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3CC=CCC3C=N1)c(=O)n2C
InChIInChI=1S/C22H28N8O2/c1-3-29-18-19(26-21(29)28-10-6-8-15(23)12-28)27(2)22(32)30(20(18)31)13-17-24-11-14-7-4-5-9-16(14)25-17/h3-5,11,14-16H,1,6-10,12-13,23H2,2H3/t14?,15-,16?/m1/s1
InChIKeyRWFZRWAABNQUBJ-HWOWSKLDSA-N
XLogP0.74
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile
CID 126755471
8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 66767649
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione
CID 91555783
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
CID 11351095
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
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)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233

Frequently Asked Questions

What is the IUPAC name of 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione?
The IUPAC name of 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione (CID 163947297) is 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione?
The canonical SMILES for 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione is C=Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3CC=CCC3C=N1)c(=O)n2C.
What is the InChIKey of 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione?
The InChIKey is RWFZRWAABNQUBJ-HWOWSKLDSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-3-29-18-19(26-21(29)28-10-6-8-15(23)12-28)27(2)22(32)30(20(18)31)13-17-24-11-14-7-4-5-9-16(14)25-17/h3-5,11,14-16H,1,6-10,12-13,23H2,2H3/t14?,15-,16?/m1/s1.
What are the key properties of 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione?
1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a,5,8,8a-tetrahydroquinazolin-2-ylmethyl)-8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 163947297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).