(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C31H42N4O5 — CID 58635406

IUPAC(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc[n+]([O-])c3)cc1)CC2
InChIInChI=1S/C31H42N4O5/c1-2-3-18-35-29(37)27(28(36)24-8-5-4-6-9-24)32-30(38)31(35)15-19-33(20-16-31)21-23-11-13-25(14-12-23)40-26-10-7-17-34(39)22-26/h7,10-14,17,22,24,27-28,36H,2-6,8-9,15-16,18-21H2,1H3,(H,32,38)/t27-,28-/m1/s1
InChIKeyXUUFDBVFLZBUED-VSGBNLITSA-N
MW550.70 g/mol
LogP3.52
Rot. Bonds9

About (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58635406) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58635406
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc[n+]([O-])c3)cc1)CC2
InChIInChI=1S/C31H42N4O5/c1-2-3-18-35-29(37)27(28(36)24-8-5-4-6-9-24)32-30(38)31(35)15-19-33(20-16-31)21-23-11-13-25(14-12-23)40-26-10-7-17-34(39)22-26/h7,10-14,17,22,24,27-28,36H,2-6,8-9,15-16,18-21H2,1H3,(H,32,38)/t27-,28-/m1/s1
InChIKeyXUUFDBVFLZBUED-VSGBNLITSA-N
XLogP3.52
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58635406) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc[n+]([O-])c3)cc1)CC2.
What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is XUUFDBVFLZBUED-VSGBNLITSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-2-3-18-35-29(37)27(28(36)24-8-5-4-6-9-24)32-30(38)31(35)15-19-33(20-16-31)21-23-11-13-25(14-12-23)40-26-10-7-17-34(39)22-26/h7,10-14,17,22,24,27-28,36H,2-6,8-9,15-16,18-21H2,1H3,(H,32,38)/t27-,28-/m1/s1.
What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 550.70 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58635406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).