3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide

C25H31N5O4 — CID 135567215

IUPAC3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide
SMILESCCCCN(C)C(=O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C25H31N5O4/c1-4-5-10-28(2)25(33)23-19-15-20(22(31)16-21(19)26-27-23)24(32)29(3)17-6-8-18(9-7-17)30-11-13-34-14-12-30/h6-9,15-16,31H,4-5,10-14H2,1-3H3,(H,26,27)
InChIKeyRAYWRIGSWUEWLN-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.25
Rot. Bonds7

About 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide

3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide (PubChem CID 135567215) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide
PubChem CID135567215
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide
SMILESCCCCN(C)C(=O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C25H31N5O4/c1-4-5-10-28(2)25(33)23-19-15-20(22(31)16-21(19)26-27-23)24(32)29(3)17-6-8-18(9-7-17)30-11-13-34-14-12-30/h6-9,15-16,31H,4-5,10-14H2,1-3H3,(H,26,27)
InChIKeyRAYWRIGSWUEWLN-UHFFFAOYSA-N
XLogP3.25
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide?
The IUPAC name of 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide (CID 135567215) is 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide?
The canonical SMILES for 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide is CCCCN(C)C(=O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide?
The InChIKey is RAYWRIGSWUEWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-4-5-10-28(2)25(33)23-19-15-20(22(31)16-21(19)26-27-23)24(32)29(3)17-6-8-18(9-7-17)30-11-13-34-14-12-30/h6-9,15-16,31H,4-5,10-14H2,1-3H3,(H,26,27).
What are the key properties of 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide?
3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide is sourced from PubChem (CID 135567215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).