3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C27H34ClN3O2 — CID 67273361

IUPAC3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)C12CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H34ClN3O2/c1-3-7-20(2)31-25(32)24(18-21-8-5-4-6-9-21)29-26(33)27(31)14-16-30(17-15-27)19-22-10-12-23(28)13-11-22/h4-6,8-13,20,24H,3,7,14-19H2,1-2H3,(H,29,33)
InChIKeyICIDZBYBMATIDR-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.43
Rot. Bonds7

About 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 67273361) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID67273361
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)C12CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H34ClN3O2/c1-3-7-20(2)31-25(32)24(18-21-8-5-4-6-9-21)29-26(33)27(31)14-16-30(17-15-27)19-22-10-12-23(28)13-11-22/h4-6,8-13,20,24H,3,7,14-19H2,1-2H3,(H,29,33)
InChIKeyICIDZBYBMATIDR-UHFFFAOYSA-N
XLogP4.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 67273361) is 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)C12CCN(Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is ICIDZBYBMATIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-3-7-20(2)31-25(32)24(18-21-8-5-4-6-9-21)29-26(33)27(31)14-16-30(17-15-27)19-22-10-12-23(28)13-11-22/h4-6,8-13,20,24H,3,7,14-19H2,1-2H3,(H,29,33).
What are the key properties of 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 468.04 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-[(4-chlorophenyl)methyl]-1-pentan-2-yl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 67273361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).