(5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid

C20H19N3O4 — CID 59052272

IUPAC(5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@]2(CN1)C(=O)N(c1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C20H19N3O4/c24-17(25)16-11-20(13-21-16)18(26)23(15-9-5-2-6-10-15)19(27)22(20)12-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,24,25)/t16-,20-/m0/s1
InChIKeyRRWXYTCIKVEBKJ-JXFKEZNVSA-N
MW365.39 g/mol
LogP1.84
Rot. Bonds4

About (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid

(5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 59052272) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid
PubChem CID59052272
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@]2(CN1)C(=O)N(c1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C20H19N3O4/c24-17(25)16-11-20(13-21-16)18(26)23(15-9-5-2-6-10-15)19(27)22(20)12-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,24,25)/t16-,20-/m0/s1
InChIKeyRRWXYTCIKVEBKJ-JXFKEZNVSA-N
XLogP1.84
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid (CID 59052272) is (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@@H]1C[C@]2(CN1)C(=O)N(c1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is RRWXYTCIKVEBKJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-17(25)16-11-20(13-21-16)18(26)23(15-9-5-2-6-10-15)19(27)22(20)12-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,24,25)/t16-,20-/m0/s1.
What are the key properties of (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid?
(5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-1-benzyl-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 59052272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).