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

C24H38ClN3O3 — CID 21064135

IUPAC(3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cccc(C)c1O)CC2.Cl
InChIInChI=1S/C24H37N3O3.ClH/c1-5-6-12-27-22(29)20(15-17(2)3)25-23(30)24(27)10-13-26(14-11-24)16-19-9-7-8-18(4)21(19)28;/h7-9,17,20,28H,5-6,10-16H2,1-4H3,(H,25,30);1H/t20-;/m0./s1
InChIKeyOGDUOPBDLQBSIJ-BDQAORGHSA-N
MW452.04 g/mol
LogP3.63
Rot. Bonds7

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

(3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064135) has the molecular formula C24H38ClN3O3 and a molecular weight of 452.04 g/mol. Its IUPAC name is (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064135
Molecular FormulaC24H38ClN3O3
Molecular Weight452.04 g/mol
Exact Mass451.26
IUPAC Name(3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cccc(C)c1O)CC2.Cl
InChIInChI=1S/C24H37N3O3.ClH/c1-5-6-12-27-22(29)20(15-17(2)3)25-23(30)24(27)10-13-26(14-11-24)16-19-9-7-8-18(4)21(19)28;/h7-9,17,20,28H,5-6,10-16H2,1-4H3,(H,25,30);1H/t20-;/m0./s1
InChIKeyOGDUOPBDLQBSIJ-BDQAORGHSA-N
XLogP3.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.04
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064135) is (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cccc(C)c1O)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is OGDUOPBDLQBSIJ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H37N3O3.ClH/c1-5-6-12-27-22(29)20(15-17(2)3)25-23(30)24(27)10-13-26(14-11-24)16-19-9-7-8-18(4)21(19)28;/h7-9,17,20,28H,5-6,10-16H2,1-4H3,(H,25,30);1H/t20-;/m0./s1.
What are the key properties of (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 452.04 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).