(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C24H31N5O5 — CID 146599111

IUPAC(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCN3C[C@H]4CC[C@@H](C3)N4C(=O)O)c21
InChIInChI=1S/C24H31N5O5/c1-26-21-15(5-2-3-12-27-13-16-8-9-17(14-27)28(16)24(33)34)6-4-7-18(21)29(23(26)32)19-10-11-20(30)25-22(19)31/h4,6-7,16-17,19H,2-3,5,8-14H2,1H3,(H,33,34)(H,25,30,31)/t16-,17+,19?
InChIKeyVSFYNLNZBLWMKN-JJTKIYQPSA-N
MW469.54 g/mol
LogP1.47
Rot. Bonds6

About (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146599111) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146599111
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCN3C[C@H]4CC[C@@H](C3)N4C(=O)O)c21
InChIInChI=1S/C24H31N5O5/c1-26-21-15(5-2-3-12-27-13-16-8-9-17(14-27)28(16)24(33)34)6-4-7-18(21)29(23(26)32)19-10-11-20(30)25-22(19)31/h4,6-7,16-17,19H,2-3,5,8-14H2,1H3,(H,33,34)(H,25,30,31)/t16-,17+,19?
InChIKeyVSFYNLNZBLWMKN-JJTKIYQPSA-N
XLogP1.47
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
CID 156861046
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate
CID 166801083
3-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599142
3-[4-[3-(3-amino-2-fluoropropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146598833
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
tert-butyl 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599514
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146599111) is (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCN3C[C@H]4CC[C@@H](C3)N4C(=O)O)c21.
What is the InChIKey of (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is VSFYNLNZBLWMKN-JJTKIYQPSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-26-21-15(5-2-3-12-27-13-16-8-9-17(14-27)28(16)24(33)34)6-4-7-18(21)29(23(26)32)19-10-11-20(30)25-22(19)31/h4,6-7,16-17,19H,2-3,5,8-14H2,1H3,(H,33,34)(H,25,30,31)/t16-,17+,19?.
What are the key properties of (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146599111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).