(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid

C24H28N2O3 — CID 11036614

IUPAC(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc32)C1
InChIInChI=1S/C24H28N2O3/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26/h1-4,6-7,9-12,21H,5,8,13-18H2,(H,27,28)/t21-/m1/s1
InChIKeyNIQMNNPILYBQFU-OAQYLSRUSA-N
MW392.50 g/mol
LogP4.12
Rot. Bonds7

About (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid

(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid (PubChem CID 11036614) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid
PubChem CID11036614
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc32)C1
InChIInChI=1S/C24H28N2O3/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26/h1-4,6-7,9-12,21H,5,8,13-18H2,(H,27,28)/t21-/m1/s1
InChIKeyNIQMNNPILYBQFU-OAQYLSRUSA-N
XLogP4.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid (CID 11036614) is (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc32)C1.
What is the InChIKey of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid?
The InChIKey is NIQMNNPILYBQFU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26/h1-4,6-7,9-12,21H,5,8,13-18H2,(H,27,28)/t21-/m1/s1.
What are the key properties of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 11036614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).