1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

C21H29N5O3 — CID 74609724

IUPAC1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCCC3)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C21H29N5O3/c1-23-18-17(19(27)24(2)21(23)28)26(20(22-18)25-12-7-4-8-13-25)14-9-15-29-16-10-5-3-6-11-16/h3,5-6,10-11,17-18H,4,7-9,12-15H2,1-2H3
InChIKeySFVQCRKKQYSSDM-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.83
Rot. Bonds5

About 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 74609724) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID74609724
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCCC3)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C21H29N5O3/c1-23-18-17(19(27)24(2)21(23)28)26(20(22-18)25-12-7-4-8-13-25)14-9-15-29-16-10-5-3-6-11-16/h3,5-6,10-11,17-18H,4,7-9,12-15H2,1-2H3
InChIKeySFVQCRKKQYSSDM-UHFFFAOYSA-N
XLogP1.83
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78203049
3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 167999211
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78378511
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 164689519

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (CID 74609724) is 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(N3CCCCC3)N2CCCOc2ccccc2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is SFVQCRKKQYSSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-23-18-17(19(27)24(2)21(23)28)26(20(22-18)25-12-7-4-8-13-25)14-9-15-29-16-10-5-3-6-11-16/h3,5-6,10-11,17-18H,4,7-9,12-15H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 399.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74609724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).