ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C23H29N3O2 — CID 142035522

IUPACethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESC=C/C=C(\C=C)C1=NCc2c(C(=O)O)nc(C)n2-c2ccccc21.CC.CC
InChIInChI=1S/C19H17N3O2.2C2H6/c1-4-8-13(5-2)17-14-9-6-7-10-15(14)22-12(3)21-18(19(23)24)16(22)11-20-17;2*1-2/h4-10H,1-2,11H2,3H3,(H,23,24);2*1-2H3/b13-8+;;
InChIKeyUKPXJYBKCGUALR-LIYVDSPJSA-N
MW379.50 g/mol
LogP5.53
Rot. Bonds4

About ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 142035522) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID142035522
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Nameethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESC=C/C=C(\C=C)C1=NCc2c(C(=O)O)nc(C)n2-c2ccccc21.CC.CC
InChIInChI=1S/C19H17N3O2.2C2H6/c1-4-8-13(5-2)17-14-9-6-7-10-15(14)22-12(3)21-18(19(23)24)16(22)11-20-17;2*1-2/h4-10H,1-2,11H2,3H3,(H,23,24);2*1-2H3/b13-8+;;
InChIKeyUKPXJYBKCGUALR-LIYVDSPJSA-N
XLogP5.53
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 142035522) is ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is C=C/C=C(\C=C)C1=NCc2c(C(=O)O)nc(C)n2-c2ccccc21.CC.CC.
What is the InChIKey of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is UKPXJYBKCGUALR-LIYVDSPJSA-N. The full InChI is InChI=1S/C19H17N3O2.2C2H6/c1-4-8-13(5-2)17-14-9-6-7-10-15(14)22-12(3)21-18(19(23)24)16(22)11-20-17;2*1-2/h4-10H,1-2,11H2,3H3,(H,23,24);2*1-2H3/b13-8+;;.
What are the key properties of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 379.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 142035522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).