8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H24N4O5 — CID 110494006

IUPAC8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)C1=O
InChIInChI=1S/C21H24N4O5/c1-13(2)25-19(29)21(22-20(25)30)8-11-23(12-9-21)16(26)7-10-24-17(27)14-5-3-4-6-15(14)18(24)28/h3-6,13H,7-12H2,1-2H3,(H,22,30)
InChIKeyPHNGRZKWKNKYJT-UHFFFAOYSA-N
MW412.45 g/mol
LogP0.99
Rot. Bonds4

About 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494006) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494006
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)C1=O
InChIInChI=1S/C21H24N4O5/c1-13(2)25-19(29)21(22-20(25)30)8-11-23(12-9-21)16(26)7-10-24-17(27)14-5-3-4-6-15(14)18(24)28/h3-6,13H,7-12H2,1-2H3,(H,22,30)
InChIKeyPHNGRZKWKNKYJT-UHFFFAOYSA-N
XLogP0.99
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494007
8-(3-methylbutanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493938
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
8-[2-(4-bromophenyl)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494059
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494021
8-[2-(3-methoxyphenoxy)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493992
2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 86965864
8-[2-(4-ethylphenoxy)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493997
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494006) is 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)NC2(CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)C1=O.
What is the InChIKey of 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is PHNGRZKWKNKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-13(2)25-19(29)21(22-20(25)30)8-11-23(12-9-21)16(26)7-10-24-17(27)14-5-3-4-6-15(14)18(24)28/h3-6,13H,7-12H2,1-2H3,(H,22,30).
What are the key properties of 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 412.45 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).