3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione

C19H23N5O3 — CID 155437521

IUPAC3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione
SMILESCn1c(=O)n(C2C(=O)CCNC2=O)c2cccc(N3[C@@H]4CC[C@H]3CNC4)c21
InChIInChI=1S/C19H23N5O3/c1-22-16-13(23-11-5-6-12(23)10-20-9-11)3-2-4-14(16)24(19(22)27)17-15(25)7-8-21-18(17)26/h2-4,11-12,17,20H,5-10H2,1H3,(H,21,26)/t11-,12+,17?
InChIKeySIJVJVQFABCOEA-GTKHYJCHSA-N
MW369.43 g/mol
LogP-0.09
Rot. Bonds2

About 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione

3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione (PubChem CID 155437521) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione
PubChem CID155437521
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione
SMILESCn1c(=O)n(C2C(=O)CCNC2=O)c2cccc(N3[C@@H]4CC[C@H]3CNC4)c21
InChIInChI=1S/C19H23N5O3/c1-22-16-13(23-11-5-6-12(23)10-20-9-11)3-2-4-14(16)24(19(22)27)17-15(25)7-8-21-18(17)26/h2-4,11-12,17,20H,5-10H2,1H3,(H,21,26)/t11-,12+,17?
InChIKeySIJVJVQFABCOEA-GTKHYJCHSA-N
XLogP-0.09
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione?
The IUPAC name of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione (CID 155437521) is 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione.
What is the SMILES notation for 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione?
The canonical SMILES for 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione is Cn1c(=O)n(C2C(=O)CCNC2=O)c2cccc(N3[C@@H]4CC[C@H]3CNC4)c21.
What is the InChIKey of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione?
The InChIKey is SIJVJVQFABCOEA-GTKHYJCHSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-22-16-13(23-11-5-6-12(23)10-20-9-11)3-2-4-14(16)24(19(22)27)17-15(25)7-8-21-18(17)26/h2-4,11-12,17,20H,5-10H2,1H3,(H,21,26)/t11-,12+,17?.
What are the key properties of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione?
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione has a molecular weight of 369.43 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,4-dione is sourced from PubChem (CID 155437521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).