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(3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C25H39N3O5 — CID 11641199

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(OC)cc(OC)cc1OC)CC2
InChIInChI=1S/C25H39N3O5/c1-7-10-28-23(29)20(13-17(2)3)26-24(30)25(28)8-11-27(12-9-25)16-19-21(32-5)14-18(31-4)15-22(19)33-6/h14-15,17,20H,7-13,16H2,1-6H3,(H,26,30)/t20-/m0/s1
InChIKeyWTWFCVAIBCODDT-FQEVSTJZSA-N
MW461.60 g/mol
LogP2.83
Rot. Bonds9

About (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 11641199) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID11641199
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name(3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(OC)cc(OC)cc1OC)CC2
InChIInChI=1S/C25H39N3O5/c1-7-10-28-23(29)20(13-17(2)3)26-24(30)25(28)8-11-27(12-9-25)16-19-21(32-5)14-18(31-4)15-22(19)33-6/h14-15,17,20H,7-13,16H2,1-6H3,(H,26,30)/t20-/m0/s1
InChIKeyWTWFCVAIBCODDT-FQEVSTJZSA-N
XLogP2.83
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 11641199) is (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(OC)cc(OC)cc1OC)CC2.
What is the InChIKey of (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is WTWFCVAIBCODDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-7-10-28-23(29)20(13-17(2)3)26-24(30)25(28)8-11-27(12-9-25)16-19-21(32-5)14-18(31-4)15-22(19)33-6/h14-15,17,20H,7-13,16H2,1-6H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 461.60 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-1-propyl-9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 11641199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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