(3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C30H48ClN3O2 — CID 11598796

IUPAC(3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIInChI=1S/C30H47N3O2.ClH/c1-2-20-33-28(34)27(24-26-16-10-6-11-17-26)31-29(35)30(33)18-22-32(23-19-30)21-12-4-3-7-13-25-14-8-5-9-15-25;/h5,8-9,14-15,26-27H,2-4,6-7,10-13,16-24H2,1H3,(H,31,35);1H/t27-;/m0./s1
InChIKeyWGUYPESPPJOOPZ-YCBFMBTMSA-N
MW518.19 g/mol
LogP5.75
Rot. Bonds11

About (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 11598796) has the molecular formula C30H48ClN3O2 and a molecular weight of 518.19 g/mol. Its IUPAC name is (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID11598796
Molecular FormulaC30H48ClN3O2
Molecular Weight518.19 g/mol
Exact Mass517.34
IUPAC Name(3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIInChI=1S/C30H47N3O2.ClH/c1-2-20-33-28(34)27(24-26-16-10-6-11-17-26)31-29(35)30(33)18-22-32(23-19-30)21-12-4-3-7-13-25-14-8-5-9-15-25;/h5,8-9,14-15,26-27H,2-4,6-7,10-13,16-24H2,1H3,(H,31,35);1H/t27-;/m0./s1
InChIKeyWGUYPESPPJOOPZ-YCBFMBTMSA-N
XLogP5.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.19
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 11598796) is (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl.
What is the InChIKey of (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is WGUYPESPPJOOPZ-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H47N3O2.ClH/c1-2-20-33-28(34)27(24-26-16-10-6-11-17-26)31-29(35)30(33)18-22-32(23-19-30)21-12-4-3-7-13-25-14-8-5-9-15-25;/h5,8-9,14-15,26-27H,2-4,6-7,10-13,16-24H2,1H3,(H,31,35);1H/t27-;/m0./s1.
What are the key properties of (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 518.19 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclohexylmethyl)-9-(6-phenylhexyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 11598796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).