N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide

C26H37N5O3 — CID 42190563

IUPACN-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2
InChIInChI=1S/C26H37N5O3/c1-19(2)16-22(27-24(32)18-34-5)25-29-28-23-11-13-30(14-15-31(23)25)17-21-8-6-20(7-9-21)10-12-26(3,4)33/h6-9,19,22,33H,11,13-18H2,1-5H3,(H,27,32)/t22-/m1/s1
InChIKeyXNBVLIGFYCGBDD-JOCHJYFZSA-N
MW467.61 g/mol
LogP2.31
Rot. Bonds8

About N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide

N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide (PubChem CID 42190563) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
PubChem CID42190563
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC NameN-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2
InChIInChI=1S/C26H37N5O3/c1-19(2)16-22(27-24(32)18-34-5)25-29-28-23-11-13-30(14-15-31(23)25)17-21-8-6-20(7-9-21)10-12-26(3,4)33/h6-9,19,22,33H,11,13-18H2,1-5H3,(H,27,32)/t22-/m1/s1
InChIKeyXNBVLIGFYCGBDD-JOCHJYFZSA-N
XLogP2.31
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
The IUPAC name of N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide (CID 42190563) is N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
The canonical SMILES for N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide is COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2.
What is the InChIKey of N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
The InChIKey is XNBVLIGFYCGBDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-19(2)16-22(27-24(32)18-34-5)25-29-28-23-11-13-30(14-15-31(23)25)17-21-8-6-20(7-9-21)10-12-26(3,4)33/h6-9,19,22,33H,11,13-18H2,1-5H3,(H,27,32)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide has a molecular weight of 467.61 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide is sourced from PubChem (CID 42190563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).