4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide

C33H39N5O6 — CID 58635453

IUPAC4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide
SMILESCCCCN1C(=O)[C@H](Cc2cccc[n+]2[O-])NC(=O)C12CC[N+]([O-])(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2
InChIInChI=1S/C33H39N5O6/c1-3-4-18-36-31(40)29(22-26-7-5-6-19-37(26)42)35-32(41)33(36)16-20-38(43,21-17-33)23-24-8-12-27(13-9-24)44-28-14-10-25(11-15-28)30(39)34-2/h5-15,19,29H,3-4,16-18,20-23H2,1-2H3,(H,34,39)(H,35,41)/t29-,33?,38?/m0/s1
InChIKeyUXTDLILMYLBAMU-YAWLZCNASA-N
MW601.70 g/mol
LogP3.19
Rot. Bonds10

About 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide

4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide (PubChem CID 58635453) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide
PubChem CID58635453
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide
SMILESCCCCN1C(=O)[C@H](Cc2cccc[n+]2[O-])NC(=O)C12CC[N+]([O-])(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2
InChIInChI=1S/C33H39N5O6/c1-3-4-18-36-31(40)29(22-26-7-5-6-19-37(26)42)35-32(41)33(36)16-20-38(43,21-17-33)23-24-8-12-27(13-9-24)44-28-14-10-25(11-15-28)30(39)34-2/h5-15,19,29H,3-4,16-18,20-23H2,1-2H3,(H,34,39)(H,35,41)/t29-,33?,38?/m0/s1
InChIKeyUXTDLILMYLBAMU-YAWLZCNASA-N
XLogP3.19
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 53.19
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?
The IUPAC name of 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide (CID 58635453) is 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide is CCCCN1C(=O)[C@H](Cc2cccc[n+]2[O-])NC(=O)C12CC[N+]([O-])(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.
What is the InChIKey of 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?
The InChIKey is UXTDLILMYLBAMU-YAWLZCNASA-N. The full InChI is InChI=1S/C33H39N5O6/c1-3-4-18-36-31(40)29(22-26-7-5-6-19-37(26)42)35-32(41)33(36)16-20-38(43,21-17-33)23-24-8-12-27(13-9-24)44-28-14-10-25(11-15-28)30(39)34-2/h5-15,19,29H,3-4,16-18,20-23H2,1-2H3,(H,34,39)(H,35,41)/t29-,33?,38?/m0/s1.
What are the key properties of 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?
4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide has a molecular weight of 601.70 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-1-butyl-9-oxido-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 58635453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).