N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide

C23H38N6O3 — CID 67651316

IUPACN-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide
SMILESCn1c(CCCCCCCCCCCNC(=O)C2CCCN2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H38N6O3/c1-28-18(26-20-19(28)22(31)27-23(32)29(20)2)14-10-8-6-4-3-5-7-9-11-15-25-21(30)17-13-12-16-24-17/h17,24H,3-16H2,1-2H3,(H,25,30)(H,27,31,32)
InChIKeyAAWVYQSZGPZPJR-UHFFFAOYSA-N
MW446.60 g/mol
LogP1.88
Rot. Bonds13

About N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide

N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide (PubChem CID 67651316) has the molecular formula C23H38N6O3 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide
PubChem CID67651316
Molecular FormulaC23H38N6O3
Molecular Weight446.60 g/mol
Exact Mass446.30
IUPAC NameN-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide
SMILESCn1c(CCCCCCCCCCCNC(=O)C2CCCN2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H38N6O3/c1-28-18(26-20-19(28)22(31)27-23(32)29(20)2)14-10-8-6-4-3-5-7-9-11-15-25-21(30)17-13-12-16-24-17/h17,24H,3-16H2,1-2H3,(H,25,30)(H,27,31,32)
InChIKeyAAWVYQSZGPZPJR-UHFFFAOYSA-N
XLogP1.88
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide
CID 102333341
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
N-(7-methyloctyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119263597
(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119318990
N-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]butyl]piperidine-2-carboxamide
CID 18340166
N-propylpyrrolidine-2-carboxamide
CID 4984185
8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 67779715
3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid
CID 25008297
(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
CID 119872033
(2S)-N-(5-methoxypentyl)piperidine-2-carboxamide
CID 103809997

Frequently Asked Questions

What is the IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide (CID 67651316) is N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide is Cn1c(CCCCCCCCCCCNC(=O)C2CCCN2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide?
The InChIKey is AAWVYQSZGPZPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O3/c1-28-18(26-20-19(28)22(31)27-23(32)29(20)2)14-10-8-6-4-3-5-7-9-11-15-25-21(30)17-13-12-16-24-17/h17,24H,3-16H2,1-2H3,(H,25,30)(H,27,31,32).
What are the key properties of N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide?
N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 1.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67651316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).