3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C28H38ClN3O3 — CID 10228760

IUPAC3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C28H37N3O3.ClH/c1-4-16-31-26(32)25(19-21(2)3)29-27(33)28(31)14-17-30(18-15-28)20-22-10-12-24(13-11-22)34-23-8-6-5-7-9-23;/h5-13,21,25H,4,14-20H2,1-3H3,(H,29,33);1H
InChIKeyOPKLSYUXWNQNIU-UHFFFAOYSA-N
MW500.08 g/mol
LogP5.02
Rot. Bonds8

About 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10228760) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID10228760
Molecular FormulaC28H38ClN3O3
Molecular Weight500.08 g/mol
Exact Mass499.26
IUPAC Name3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C28H37N3O3.ClH/c1-4-16-31-26(32)25(19-21(2)3)29-27(33)28(31)14-17-30(18-15-28)20-22-10-12-24(13-11-22)34-23-8-6-5-7-9-23;/h5-13,21,25H,4,14-20H2,1-3H3,(H,29,33);1H
InChIKeyOPKLSYUXWNQNIU-UHFFFAOYSA-N
XLogP5.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10228760) is 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl.
What is the InChIKey of 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is OPKLSYUXWNQNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3.ClH/c1-4-16-31-26(32)25(19-21(2)3)29-27(33)28(31)14-17-30(18-15-28)20-22-10-12-24(13-11-22)34-23-8-6-5-7-9-23;/h5-13,21,25H,4,14-20H2,1-3H3,(H,29,33);1H.
What are the key properties of 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 500.08 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).