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

C22H30N4O4 — CID 166617238

IUPAC8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(CC(C)C)C2(CCN(c3nc4ccccc4o3)CC2)C1=O
InChIInChI=1S/C22H30N4O4/c1-16(2)15-26-21(28)25(11-6-14-29-3)19(27)22(26)9-12-24(13-10-22)20-23-17-7-4-5-8-18(17)30-20/h4-5,7-8,16H,6,9-15H2,1-3H3
InChIKeyRNKFVPVNKJLBND-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.12
Rot. Bonds7

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

8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166617238) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166617238
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(CC(C)C)C2(CCN(c3nc4ccccc4o3)CC2)C1=O
InChIInChI=1S/C22H30N4O4/c1-16(2)15-26-21(28)25(11-6-14-29-3)19(27)22(26)9-12-24(13-10-22)20-23-17-7-4-5-8-18(17)30-20/h4-5,7-8,16H,6,9-15H2,1-3H3
InChIKeyRNKFVPVNKJLBND-UHFFFAOYSA-N
XLogP3.12
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.12
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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Related Compounds

3-(3-methoxypropyl)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166614587
1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613033
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26141018
8-[(2R)-1-methoxypropan-2-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26228990
8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26142834
8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623714
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45162126
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135405
1-(2-methylpropyl)-8-[2-(2-oxo-1-pyridinyl)acetyl]-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166622379
8-(1,3-benzoxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154829410
8-[(2S)-1-hydroxypropan-2-yl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26229646

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166617238) is 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCCN1C(=O)N(CC(C)C)C2(CCN(c3nc4ccccc4o3)CC2)C1=O.
What is the InChIKey of 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is RNKFVPVNKJLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(2)15-26-21(28)25(11-6-14-29-3)19(27)22(26)9-12-24(13-10-22)20-23-17-7-4-5-8-18(17)30-20/h4-5,7-8,16H,6,9-15H2,1-3H3.
What are the key properties of 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 414.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzoxazol-2-yl)-3-(3-methoxypropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166617238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).