7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

C18H25N5O2 — CID 143956052

IUPAC7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CC1C=CC=CC1
InChIInChI=1S/C18H25N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8,13-15H,3,6-7,9-12H2,1H3,(H,20,24,25)
InChIKeyURKCIPPXDOOMDE-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.15
Rot. Bonds2

About 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 143956052) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID143956052
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CC1C=CC=CC1
InChIInChI=1S/C18H25N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8,13-15H,3,6-7,9-12H2,1H3,(H,20,24,25)
InChIKeyURKCIPPXDOOMDE-UHFFFAOYSA-N
XLogP1.15
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78214777
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78336245
3-methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78303401
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (CID 143956052) is 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CC1C=CC=CC1.
What is the InChIKey of 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is URKCIPPXDOOMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8,13-15H,3,6-7,9-12H2,1H3,(H,20,24,25).
What are the key properties of 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 343.43 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 143956052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).