1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H26N4O4 — CID 166613033

IUPAC1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2ccccc2)C2(CCN(c3ncco3)CC2)C1=O
InChIInChI=1S/C21H26N4O4/c1-28-14-5-11-24-18(26)21(8-12-23(13-9-21)19-22-10-15-29-19)25(20(24)27)16-17-6-3-2-4-7-17/h2-4,6-7,10,15H,5,8-9,11-14,16H2,1H3
InChIKeyXRRSVYFWUUPZGL-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.51
Rot. Bonds7

About 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166613033) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166613033
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2ccccc2)C2(CCN(c3ncco3)CC2)C1=O
InChIInChI=1S/C21H26N4O4/c1-28-14-5-11-24-18(26)21(8-12-23(13-9-21)19-22-10-15-29-19)25(20(24)27)16-17-6-3-2-4-7-17/h2-4,6-7,10,15H,5,8-9,11-14,16H2,1H3
InChIKeyXRRSVYFWUUPZGL-UHFFFAOYSA-N
XLogP2.51
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166613033) is 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCCN1C(=O)N(Cc2ccccc2)C2(CCN(c3ncco3)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XRRSVYFWUUPZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-28-14-5-11-24-18(26)21(8-12-23(13-9-21)19-22-10-15-29-19)25(20(24)27)16-17-6-3-2-4-7-17/h2-4,6-7,10,15H,5,8-9,11-14,16H2,1H3.
What are the key properties of 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 398.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166613033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).