1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide

C19H30N6O3 — CID 4860011

IUPAC1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide
SMILESCC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
InChIKeyIOCDTSBNIYANHP-UHFFFAOYSA-N
MW390.49 g/mol
LogP0.18
Rot. Bonds6

About 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide

1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide (PubChem CID 4860011) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide
PubChem CID4860011
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide
SMILESCC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
InChIKeyIOCDTSBNIYANHP-UHFFFAOYSA-N
XLogP0.18
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pentifylline
CID 70569
Dpcpx
CID 1329
Isbufylline
CID 65681
8-Cyclopentyltheophylline
CID 1917
8-(Dicyclopropylmethyl)-1,3-dipropylxanthine
CID 131337
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
CID 64115
8-Cyclohexylcaffeine
CID 225229
Cpfpx
CID 5461879
((S)-(-)-8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione)
CID 60949
8-Cyclobutyltheophylline
CID 97136
7-BU-8-((2-(Dimethylamino)ethyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 663235
7-Butyl-3-methyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 663503

Frequently Asked Questions

What is the IUPAC name of 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide (CID 4860011) is 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide is CC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
The InChIKey is IOCDTSBNIYANHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26).
What are the key properties of 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 4860011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).