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

C29H40ClN3O3 — CID 11569804

IUPAC(3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-4-5-17-32-27(33)26(20-22(2)3)30-28(34)29(32)15-18-31(19-16-29)21-23-11-13-25(14-12-23)35-24-9-7-6-8-10-24;/h6-14,22,26H,4-5,15-21H2,1-3H3,(H,30,34);1H/t26-;/m0./s1
InChIKeyUXAMBBJHHKLTIB-SNYZSRNZSA-N
MW514.11 g/mol
LogP5.41
Rot. Bonds9

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

(3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 11569804) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID11569804
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name(3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-4-5-17-32-27(33)26(20-22(2)3)30-28(34)29(32)15-18-31(19-16-29)21-23-11-13-25(14-12-23)35-24-9-7-6-8-10-24;/h6-14,22,26H,4-5,15-21H2,1-3H3,(H,30,34);1H/t26-;/m0./s1
InChIKeyUXAMBBJHHKLTIB-SNYZSRNZSA-N
XLogP5.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 11569804) is (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is UXAMBBJHHKLTIB-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H39N3O3.ClH/c1-4-5-17-32-27(33)26(20-22(2)3)30-28(34)29(32)15-18-31(19-16-29)21-23-11-13-25(14-12-23)35-24-9-7-6-8-10-24;/h6-14,22,26H,4-5,15-21H2,1-3H3,(H,30,34);1H/t26-;/m0./s1.
What are the key properties of (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 11569804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).