(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione

C32H43N3O4 — CID 58715402

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CC[N+]([O-])(Cc1ccc(Oc3ccccc3)cc1)CC2
InChIInChI=1S/C32H43N3O4/c1-2-3-20-34-30(36)29(23-25-10-6-4-7-11-25)33-31(37)32(34)18-21-35(38,22-19-32)24-26-14-16-28(17-15-26)39-27-12-8-5-9-13-27/h5,8-9,12-17,25,29H,2-4,6-7,10-11,18-24H2,1H3,(H,33,37)/t29-,32?,35?/m0/s1
InChIKeyTURODGFMGIUBLK-STPVNRCPSA-N
MW533.71 g/mol
LogP5.92
Rot. Bonds9

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione (PubChem CID 58715402) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione
PubChem CID58715402
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CC[N+]([O-])(Cc1ccc(Oc3ccccc3)cc1)CC2
InChIInChI=1S/C32H43N3O4/c1-2-3-20-34-30(36)29(23-25-10-6-4-7-11-25)33-31(37)32(34)18-21-35(38,22-19-32)24-26-14-16-28(17-15-26)39-27-12-8-5-9-13-27/h5,8-9,12-17,25,29H,2-4,6-7,10-11,18-24H2,1H3,(H,33,37)/t29-,32?,35?/m0/s1
InChIKeyTURODGFMGIUBLK-STPVNRCPSA-N
XLogP5.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione (CID 58715402) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CC[N+]([O-])(Cc1ccc(Oc3ccccc3)cc1)CC2.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione?
The InChIKey is TURODGFMGIUBLK-STPVNRCPSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-2-3-20-34-30(36)29(23-25-10-6-4-7-11-25)33-31(37)32(34)18-21-35(38,22-19-32)24-26-14-16-28(17-15-26)39-27-12-8-5-9-13-27/h5,8-9,12-17,25,29H,2-4,6-7,10-11,18-24H2,1H3,(H,33,37)/t29-,32?,35?/m0/s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione has a molecular weight of 533.71 g/mol, XLogP of 5.92, 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-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).