7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

C19H30N7O2+ — CID 3709446

IUPAC7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CCCNC2=[NH+]CCC2)n(C)c1=O
InChIInChI=1S/C19H29N7O2/c1-23-16-15(17(27)24(2)19(23)28)26(13-7-10-21-14-8-6-9-20-14)18(22-16)25-11-4-3-5-12-25/h3-13H2,1-2H3,(H,20,21)/p+1
InChIKeyUAQZMKREEXXLDU-UHFFFAOYSA-O
MW388.50 g/mol
LogP-1.32
Rot. Bonds5

About 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 3709446) has the molecular formula C19H30N7O2+ and a molecular weight of 388.50 g/mol. Its IUPAC name is 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID3709446
Molecular FormulaC19H30N7O2+
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CCCNC2=[NH+]CCC2)n(C)c1=O
InChIInChI=1S/C19H29N7O2/c1-23-16-15(17(27)24(2)19(23)28)26(13-7-10-21-14-8-6-9-20-14)18(22-16)25-11-4-3-5-12-25/h3-13H2,1-2H3,(H,20,21)/p+1
InChIKeyUAQZMKREEXXLDU-UHFFFAOYSA-O
XLogP-1.32
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
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
1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 4609015
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 3745166
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161997
1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2989533

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione (CID 3709446) is 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCC3)n2CCCNC2=[NH+]CCC2)n(C)c1=O.
What is the InChIKey of 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is UAQZMKREEXXLDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N7O2/c1-23-16-15(17(27)24(2)19(23)28)26(13-7-10-21-14-8-6-9-20-14)18(22-16)25-11-4-3-5-12-25/h3-13H2,1-2H3,(H,20,21)/p+1.
What are the key properties of 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 388.50 g/mol, XLogP of -1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3709446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).