11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid

C19H21N3O2 — CID 19371526

IUPAC11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1
InChIInChI=1S/C19H21N3O2/c1-21-9-6-14(7-10-21)17-15-5-3-2-4-13(15)8-11-22-16(19(23)24)12-20-18(17)22/h2-5,12H,6-11H2,1H3,(H,23,24)
InChIKeyHGWYFQCFNPVJKM-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.66
Rot. Bonds1

About 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid

11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid (PubChem CID 19371526) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid
PubChem CID19371526
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1
InChIInChI=1S/C19H21N3O2/c1-21-9-6-14(7-10-21)17-15-5-3-2-4-13(15)8-11-22-16(19(23)24)12-20-18(17)22/h2-5,12H,6-11H2,1H3,(H,23,24)
InChIKeyHGWYFQCFNPVJKM-UHFFFAOYSA-N
XLogP2.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

Alcaftadine
CID 19371515
16-Amino-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 9838662
7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 15818949
13-Fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
CID 19691054
2,2-dimethyl-3-[4-(2-methyl-10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]propanoic acid
CID 49833884
2-[[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]methyl]prop-2-enoic acid
CID 49834052
Desethyl-etomidate
CID 297427
3-Dimethylsulfamoyl-2-[(E)-2-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-3H-imidazole-4-carboxylic acid
CID 44325132
9-Fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxylic acid
CID 89759861
methyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate
CID 89980423
1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylic acid
CID 759856
1-Benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
The IUPAC name of 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid (CID 19371526) is 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid.
What is the SMILES notation for 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
The canonical SMILES for 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid is CN1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1.
What is the InChIKey of 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
The InChIKey is HGWYFQCFNPVJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-21-9-6-14(7-10-21)17-15-5-3-2-4-13(15)8-11-22-16(19(23)24)12-20-18(17)22/h2-5,12H,6-11H2,1H3,(H,23,24).
What are the key properties of 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid is sourced from PubChem (CID 19371526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).