1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C33H39N3O3 — CID 10231369

IUPAC1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCC(C)CC1NC(=O)C2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C33H39N3O3/c1-25(2)21-30-31(37)36(23-26-9-5-3-6-10-26)33(32(38)34-30)17-19-35(20-18-33)22-27-13-15-29(16-14-27)39-24-28-11-7-4-8-12-28/h3-16,25,30H,17-24H2,1-2H3,(H,34,38)
InChIKeyCWFINERFJAVSQD-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.17
Rot. Bonds9

About 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 10231369) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID10231369
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCC(C)CC1NC(=O)C2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C33H39N3O3/c1-25(2)21-30-31(37)36(23-26-9-5-3-6-10-26)33(32(38)34-30)17-19-35(20-18-33)22-27-13-15-29(16-14-27)39-24-28-11-7-4-8-12-28/h3-16,25,30H,17-24H2,1-2H3,(H,34,38)
InChIKeyCWFINERFJAVSQD-UHFFFAOYSA-N
XLogP5.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 10231369) is 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CC(C)CC1NC(=O)C2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is CWFINERFJAVSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-25(2)21-30-31(37)36(23-26-9-5-3-6-10-26)33(32(38)34-30)17-19-35(20-18-33)22-27-13-15-29(16-14-27)39-24-28-11-7-4-8-12-28/h3-16,25,30H,17-24H2,1-2H3,(H,34,38).
What are the key properties of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 525.69 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylpropyl)-9-[(4-phenylmethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 10231369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).