N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

C24H28N4O5 — CID 165162227

IUPACN-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCOc1cc2nn(C3CCC4(CC3)OCCO4)cc2cc1NC(=O)c1cccc(C)[n+]1[O-]
InChIInChI=1S/C24H28N4O5/c1-3-31-22-14-19-17(13-20(22)25-23(29)21-6-4-5-16(2)28(21)30)15-27(26-19)18-7-9-24(10-8-18)32-11-12-33-24/h4-6,13-15,18H,3,7-12H2,1-2H3,(H,25,29)
InChIKeySRNIJNMNGBDVBK-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.49
Rot. Bonds5

About N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162227) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162227
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCOc1cc2nn(C3CCC4(CC3)OCCO4)cc2cc1NC(=O)c1cccc(C)[n+]1[O-]
InChIInChI=1S/C24H28N4O5/c1-3-31-22-14-19-17(13-20(22)25-23(29)21-6-4-5-16(2)28(21)30)15-27(26-19)18-7-9-24(10-8-18)32-11-12-33-24/h4-6,13-15,18H,3,7-12H2,1-2H3,(H,25,29)
InChIKeySRNIJNMNGBDVBK-UHFFFAOYSA-N
XLogP3.49
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide 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 N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (CID 165162227) is N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is CCOc1cc2nn(C3CCC4(CC3)OCCO4)cc2cc1NC(=O)c1cccc(C)[n+]1[O-].
What is the InChIKey of N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is SRNIJNMNGBDVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-3-31-22-14-19-17(13-20(22)25-23(29)21-6-4-5-16(2)28(21)30)15-27(26-19)18-7-9-24(10-8-18)32-11-12-33-24/h4-6,13-15,18H,3,7-12H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).