4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

C28H38N4O2 — CID 91030390

IUPAC4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCc1ccccc1C1CCN(C(C)(CC#N)/C(N)=N/C2C3CC4CC2CC(C(=O)O)(C4)C3)CC1
InChIInChI=1S/C28H38N4O2/c1-18-5-3-4-6-23(18)20-7-11-32(12-8-20)27(2,9-10-29)25(30)31-24-21-13-19-14-22(24)17-28(15-19,16-21)26(33)34/h3-6,19-22,24H,7-9,11-17H2,1-2H3,(H2,30,31)(H,33,34)
InChIKeyXJHSDZRCDJOLGK-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.48
Rot. Bonds6

About 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 91030390) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID91030390
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCc1ccccc1C1CCN(C(C)(CC#N)/C(N)=N/C2C3CC4CC2CC(C(=O)O)(C4)C3)CC1
InChIInChI=1S/C28H38N4O2/c1-18-5-3-4-6-23(18)20-7-11-32(12-8-20)27(2,9-10-29)25(30)31-24-21-13-19-14-22(24)17-28(15-19,16-21)26(33)34/h3-6,19-22,24H,7-9,11-17H2,1-2H3,(H2,30,31)(H,33,34)
InChIKeyXJHSDZRCDJOLGK-UHFFFAOYSA-N
XLogP4.48
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (CID 91030390) is 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is Cc1ccccc1C1CCN(C(C)(CC#N)/C(N)=N/C2C3CC4CC2CC(C(=O)O)(C4)C3)CC1.
What is the InChIKey of 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is XJHSDZRCDJOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-18-5-3-4-6-23(18)20-7-11-32(12-8-20)27(2,9-10-29)25(30)31-24-21-13-19-14-22(24)17-28(15-19,16-21)26(33)34/h3-6,19-22,24H,7-9,11-17H2,1-2H3,(H2,30,31)(H,33,34).
What are the key properties of 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 462.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 91030390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).