3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone

C23H36N2O4 — CID 10621260

IUPAC3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone
SMILESCCCCCCN1C(=O)C2C(=O)N(CCCCCC)C(=O)C(C1=O)C21CCCC1
InChIInChI=1S/C23H36N2O4/c1-3-5-7-11-15-24-19(26)17-21(28)25(16-12-8-6-4-2)22(29)18(20(24)27)23(17)13-9-10-14-23/h17-18H,3-16H2,1-2H3
InChIKeyIDWXAUUNMFXCQE-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.68
Rot. Bonds10

About 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone

3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone (PubChem CID 10621260) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone.

Molecular Properties

Compound Name3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone
PubChem CID10621260
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone
SMILESCCCCCCN1C(=O)C2C(=O)N(CCCCCC)C(=O)C(C1=O)C21CCCC1
InChIInChI=1S/C23H36N2O4/c1-3-5-7-11-15-24-19(26)17-21(28)25(16-12-8-6-4-2)22(29)18(20(24)27)23(17)13-9-10-14-23/h17-18H,3-16H2,1-2H3
InChIKeyIDWXAUUNMFXCQE-UHFFFAOYSA-N
XLogP3.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
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(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
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5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 75146607
(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 46201750
1-undecylpiperidine-2,6-dione
CID 91705281
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 146680975
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-pentylazetidine-2,4-dione
CID 69124184

Frequently Asked Questions

What is the IUPAC name of 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone?
The IUPAC name of 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone (CID 10621260) is 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone.
What is the SMILES notation for 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone?
The canonical SMILES for 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone is CCCCCCN1C(=O)C2C(=O)N(CCCCCC)C(=O)C(C1=O)C21CCCC1.
What is the InChIKey of 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone?
The InChIKey is IDWXAUUNMFXCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-3-5-7-11-15-24-19(26)17-21(28)25(16-12-8-6-4-2)22(29)18(20(24)27)23(17)13-9-10-14-23/h17-18H,3-16H2,1-2H3.
What are the key properties of 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone?
3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone has a molecular weight of 404.55 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone is sourced from PubChem (CID 10621260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).