3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide

C31H43N7O3 — CID 167304586

IUPAC3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
SMILESCOC1NC2(CCCCCCC2)CCC1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIInChI=1S/C31H43N7O3/c1-41-30-25(10-15-31(35-30)13-5-3-2-4-6-14-31)21-34-29(40)24-8-7-9-26(20-24)33-22-27-36-37-28(38(27)18-19-39)23-11-16-32-17-12-23/h7-9,11-12,16-17,20,25,30,33,35,39H,2-6,10,13-15,18-19,21-22H2,1H3,(H,34,40)
InChIKeyZMJWZVVNQSACGB-UHFFFAOYSA-N
MW561.73 g/mol
LogP4.13
Rot. Bonds10

About 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide

3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide (PubChem CID 167304586) has the molecular formula C31H43N7O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
PubChem CID167304586
Molecular FormulaC31H43N7O3
Molecular Weight561.73 g/mol
Exact Mass561.34
IUPAC Name3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
SMILESCOC1NC2(CCCCCCC2)CCC1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIInChI=1S/C31H43N7O3/c1-41-30-25(10-15-31(35-30)13-5-3-2-4-6-14-31)21-34-29(40)24-8-7-9-26(20-24)33-22-27-36-37-28(38(27)18-19-39)23-11-16-32-17-12-23/h7-9,11-12,16-17,20,25,30,33,35,39H,2-6,10,13-15,18-19,21-22H2,1H3,(H,34,40)
InChIKeyZMJWZVVNQSACGB-UHFFFAOYSA-N
XLogP4.13
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide with MolForge

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Related Compounds

3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
CID 167305000
N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 166874862
4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine
CID 162366063
N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365556
N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874876
3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 162366227
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide
CID 167304798
N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 11155477
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893
3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
CID 162365836
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide?
The IUPAC name of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide (CID 167304586) is 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide?
The canonical SMILES for 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide is COC1NC2(CCCCCCC2)CCC1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1.
What is the InChIKey of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide?
The InChIKey is ZMJWZVVNQSACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O3/c1-41-30-25(10-15-31(35-30)13-5-3-2-4-6-14-31)21-34-29(40)24-8-7-9-26(20-24)33-22-27-36-37-28(38(27)18-19-39)23-11-16-32-17-12-23/h7-9,11-12,16-17,20,25,30,33,35,39H,2-6,10,13-15,18-19,21-22H2,1H3,(H,34,40).
What are the key properties of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide?
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide has a molecular weight of 561.73 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide is sourced from PubChem (CID 167304586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).