(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid

C31H34N2O4 — CID 122535244

IUPAC(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCCCN2[C@@H]1CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C31H34N2O4/c1-37-26-15-16-27-24(20-26)14-8-9-18-32(27)25-17-19-33(28(21-25)31(35)36)30(34)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,15-16,20,25,28-29H,8-9,14,17-19,21H2,1H3,(H,35,36)/t25-,28+/m1/s1
InChIKeyDVPVKYPOIXZGSP-NAKRPHOHSA-N
MW498.62 g/mol
LogP5.11
Rot. Bonds6

About (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid

(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid (PubChem CID 122535244) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid
PubChem CID122535244
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCCCN2[C@@H]1CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C31H34N2O4/c1-37-26-15-16-27-24(20-26)14-8-9-18-32(27)25-17-19-33(28(21-25)31(35)36)30(34)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,15-16,20,25,28-29H,8-9,14,17-19,21H2,1H3,(H,35,36)/t25-,28+/m1/s1
InChIKeyDVPVKYPOIXZGSP-NAKRPHOHSA-N
XLogP5.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid (CID 122535244) is (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid is COc1ccc2c(c1)CCCCN2[C@@H]1CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
The InChIKey is DVPVKYPOIXZGSP-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-37-26-15-16-27-24(20-26)14-8-9-18-32(27)25-17-19-33(28(21-25)31(35)36)30(34)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,15-16,20,25,28-29H,8-9,14,17-19,21H2,1H3,(H,35,36)/t25-,28+/m1/s1.
What are the key properties of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122535244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).