N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide

C19H29N5O3 — CID 45222435

IUPACN-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide
SMILESCC#CC(=O)N1CCc2nnc(C(CC(C)C)NC(=O)CCOC)n2CC1
InChIInChI=1S/C19H29N5O3/c1-5-6-18(26)23-9-7-16-21-22-19(24(16)11-10-23)15(13-14(2)3)20-17(25)8-12-27-4/h14-15H,7-13H2,1-4H3,(H,20,25)
InChIKeyWPAYNAICPHXULN-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.93
Rot. Bonds7

About N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide

N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide (PubChem CID 45222435) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide
PubChem CID45222435
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC NameN-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide
SMILESCC#CC(=O)N1CCc2nnc(C(CC(C)C)NC(=O)CCOC)n2CC1
InChIInChI=1S/C19H29N5O3/c1-5-6-18(26)23-9-7-16-21-22-19(24(16)11-10-23)15(13-14(2)3)20-17(25)8-12-27-4/h14-15H,7-13H2,1-4H3,(H,20,25)
InChIKeyWPAYNAICPHXULN-UHFFFAOYSA-N
XLogP0.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide with MolForge

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Related Compounds

4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 71897664
N-{2-[7-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
CID 26351179
N-{[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide
CID 45165692
N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 45167004
N-{1-[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}tetrahydro-3-furancarboxamide
CID 45174828
N~2~,N~2~-dimethyl-N~1~-[3-methyl-1-(7-propionyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]glycinamide
CID 45176007
3-methoxy-N-[1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45181498
ethyl 4-(3-{[(2-methylbutanoyl)amino]methyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-piperidinecarboxylate
CID 45181679
N~2~,N~2~-dimethyl-N~1~-{3-methyl-1-[7-(3-methylbutanoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}glycinamide
CID 45183101
2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 45184939
N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
CID 45185360
N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 45185583

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide?
The IUPAC name of N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide (CID 45222435) is N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide.
What is the SMILES notation for N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide?
The canonical SMILES for N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide is CC#CC(=O)N1CCc2nnc(C(CC(C)C)NC(=O)CCOC)n2CC1.
What is the InChIKey of N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide?
The InChIKey is WPAYNAICPHXULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-5-6-18(26)23-9-7-16-21-22-19(24(16)11-10-23)15(13-14(2)3)20-17(25)8-12-27-4/h14-15H,7-13H2,1-4H3,(H,20,25).
What are the key properties of N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide?
N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide has a molecular weight of 375.47 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-but-2-ynoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3-methoxypropanamide is sourced from PubChem (CID 45222435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).