1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione

C19H30N7O3+ — CID 4609015

IUPAC1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CCNC=[N+]2CCOCC2)n(C)c1=O
InChIInChI=1S/C19H29N7O3/c1-22-16-15(17(27)23(2)19(22)28)26(18(21-16)25-7-4-3-5-8-25)9-6-20-14-24-10-12-29-13-11-24/h14H,3-13H2,1-2H3/p+1
InChIKeyDGCRTKVDBFCENY-UHFFFAOYSA-O
MW404.50 g/mol
LogP-0.92
Rot. Bonds5

About 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione

1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 4609015) has the molecular formula C19H30N7O3+ and a molecular weight of 404.50 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione
PubChem CID4609015
Molecular FormulaC19H30N7O3+
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Name1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CCNC=[N+]2CCOCC2)n(C)c1=O
InChIInChI=1S/C19H29N7O3/c1-22-16-15(17(27)23(2)19(22)28)26(18(21-16)25-7-4-3-5-8-25)9-6-20-14-24-10-12-29-13-11-24/h14H,3-13H2,1-2H3/p+1
InChIKeyDGCRTKVDBFCENY-UHFFFAOYSA-O
XLogP-0.92
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227
7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 3709446
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161997
8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 1092011
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione (CID 4609015) is 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC=[N+]2CCOCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is DGCRTKVDBFCENY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N7O3/c1-22-16-15(17(27)23(2)19(22)28)26(18(21-16)25-7-4-3-5-8-25)9-6-20-14-24-10-12-29-13-11-24/h14H,3-13H2,1-2H3/p+1.
What are the key properties of 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione?
1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 404.50 g/mol, XLogP of -0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 4609015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).