4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid

C26H34N4O2 — CID 87441432

IUPAC4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCc2ccccc2CC1
InChIInChI=1S/C26H34N4O2/c1-25(2,30-9-7-18-5-3-4-6-19(18)8-10-30)23(28-16-27)29-22-20-11-17-12-21(22)15-26(13-17,14-20)24(31)32/h3-6,17,20-22H,7-15H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyVZJUCGSJQIPHNR-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.61
Rot. Bonds4

About 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441432) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441432
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCc2ccccc2CC1
InChIInChI=1S/C26H34N4O2/c1-25(2,30-9-7-18-5-3-4-6-19(18)8-10-30)23(28-16-27)29-22-20-11-17-12-21(22)15-26(13-17,14-20)24(31)32/h3-6,17,20-22H,7-15H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyVZJUCGSJQIPHNR-UHFFFAOYSA-N
XLogP3.61
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid (CID 87441432) is 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCc2ccccc2CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is VZJUCGSJQIPHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-25(2,30-9-7-18-5-3-4-6-19(18)8-10-30)23(28-16-27)29-22-20-11-17-12-21(22)15-26(13-17,14-20)24(31)32/h3-6,17,20-22H,7-15H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 434.58 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).