tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

C24H28N4O2 — CID 134511182

IUPACtert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESC=C/C=C(\C=C/C)C1=N[C@@H](CC(=O)OC(C)(C)C)c2nnc(C)n2-c2ccccc21
InChIInChI=1S/C24H28N4O2/c1-7-11-17(12-8-2)22-18-13-9-10-14-20(18)28-16(3)26-27-23(28)19(25-22)15-21(29)30-24(4,5)6/h7-14,19H,1,15H2,2-6H3/b12-8-,17-11+/t19-/m0/s1
InChIKeyGSSOEJWWASNFLW-KFYHNMLXSA-N
MW404.51 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 134511182) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
PubChem CID134511182
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Nametert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESC=C/C=C(\C=C/C)C1=N[C@@H](CC(=O)OC(C)(C)C)c2nnc(C)n2-c2ccccc21
InChIInChI=1S/C24H28N4O2/c1-7-11-17(12-8-2)22-18-13-9-10-14-20(18)28-16(3)26-27-23(28)19(25-22)15-21(29)30-24(4,5)6/h7-14,19H,1,15H2,2-6H3/b12-8-,17-11+/t19-/m0/s1
InChIKeyGSSOEJWWASNFLW-KFYHNMLXSA-N
XLogP4.84
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 134511182) is tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is C=C/C=C(\C=C/C)C1=N[C@@H](CC(=O)OC(C)(C)C)c2nnc(C)n2-c2ccccc21.
What is the InChIKey of tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The InChIKey is GSSOEJWWASNFLW-KFYHNMLXSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-7-11-17(12-8-2)22-18-13-9-10-14-20(18)28-16(3)26-27-23(28)19(25-22)15-21(29)30-24(4,5)6/h7-14,19H,1,15H2,2-6H3/b12-8-,17-11+/t19-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate has a molecular weight of 404.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 134511182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).