acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H36N4O5 — CID 154923917

IUPACacetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(=O)O.CC(C)=CC[C@@]1(C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C21H32N4O3.C2H4O2/c1-14(2)7-8-20(13-15-5-6-16(20)22-15)17(26)25-11-9-21(10-12-25)18(27)23(3)19(28)24(21)4;1-2(3)4/h7,15-16,22H,5-6,8-13H2,1-4H3;1H3,(H,3,4)/t15-,16+,20+;/m0./s1
InChIKeyFQKLWOWCIQBTFO-QCVLXNBVSA-N
MW448.56 g/mol
LogP1.83
Rot. Bonds3

About acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 154923917) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Nameacetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID154923917
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nameacetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(=O)O.CC(C)=CC[C@@]1(C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C21H32N4O3.C2H4O2/c1-14(2)7-8-20(13-15-5-6-16(20)22-15)17(26)25-11-9-21(10-12-25)18(27)23(3)19(28)24(21)4;1-2(3)4/h7,15-16,22H,5-6,8-13H2,1-4H3;1H3,(H,3,4)/t15-,16+,20+;/m0./s1
InChIKeyFQKLWOWCIQBTFO-QCVLXNBVSA-N
XLogP1.83
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 154923917) is acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(=O)O.CC(C)=CC[C@@]1(C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)C[C@@H]2CC[C@H]1N2.
What is the InChIKey of acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FQKLWOWCIQBTFO-QCVLXNBVSA-N. The full InChI is InChI=1S/C21H32N4O3.C2H4O2/c1-14(2)7-8-20(13-15-5-6-16(20)22-15)17(26)25-11-9-21(10-12-25)18(27)23(3)19(28)24(21)4;1-2(3)4/h7,15-16,22H,5-6,8-13H2,1-4H3;1H3,(H,3,4)/t15-,16+,20+;/m0./s1.
What are the key properties of acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 448.56 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-dimethyl-8-[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 154923917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).