1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

C21H27N3O5 — CID 15981161

IUPAC1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)n1cnc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H27N3O5/c1-6-21(2,3)18(25)20(27)23-9-7-8-14(23)19(26)24-12-22-13-10-16(28-4)17(29-5)11-15(13)24/h10-12,14H,6-9H2,1-5H3
InChIKeyRCGHQDXOFBVCIP-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.69
Rot. Bonds6

About 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (PubChem CID 15981161) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
PubChem CID15981161
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)n1cnc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H27N3O5/c1-6-21(2,3)18(25)20(27)23-9-7-8-14(23)19(26)24-12-22-13-10-16(28-4)17(29-5)11-15(13)24/h10-12,14H,6-9H2,1-5H3
InChIKeyRCGHQDXOFBVCIP-UHFFFAOYSA-N
XLogP2.69
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
1-(3,3-dimethyl-2-oxopentanoyl)-N'-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carbohydrazide
CID 23532246
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 11810430
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 23555947
2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 24858428
3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
CID 23224740
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 163744706
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (CID 15981161) is 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)n1cnc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The InChIKey is RCGHQDXOFBVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-6-21(2,3)18(25)20(27)23-9-7-8-14(23)19(26)24-12-22-13-10-16(28-4)17(29-5)11-15(13)24/h10-12,14H,6-9H2,1-5H3.
What are the key properties of 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione has a molecular weight of 401.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 15981161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).