3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C23H31N5O3 — CID 146598437

IUPAC3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CCNCC4)CC3)c21
InChIInChI=1S/C23H31N5O3/c1-26-20-16(15-27-13-9-23(10-14-27)7-11-24-12-8-23)3-2-4-17(20)28(22(26)31)18-5-6-19(29)25-21(18)30/h2-4,18,24H,5-15H2,1H3,(H,25,29,30)
InChIKeyFADIJUIGMIOBEN-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.28
Rot. Bonds3

About 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146598437) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146598437
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CCNCC4)CC3)c21
InChIInChI=1S/C23H31N5O3/c1-26-20-16(15-27-13-9-23(10-14-27)7-11-24-12-8-23)3-2-4-17(20)28(22(26)31)18-5-6-19(29)25-21(18)30/h2-4,18,24H,5-15H2,1H3,(H,25,29,30)
InChIKeyFADIJUIGMIOBEN-UHFFFAOYSA-N
XLogP1.28
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146598437) is 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CCNCC4)CC3)c21.
What is the InChIKey of 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is FADIJUIGMIOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-26-20-16(15-27-13-9-23(10-14-27)7-11-24-12-8-23)3-2-4-17(20)28(22(26)31)18-5-6-19(29)25-21(18)30/h2-4,18,24H,5-15H2,1H3,(H,25,29,30).
What are the key properties of 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 425.53 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146598437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).