2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate

C34H31N3O4 — CID 163750392

IUPAC2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate
SMILESCCN(COC(=O)c1ccccc1C(=O)O[C@@H]1Cc2ccccc2N(C#N)c2ccccc21)[C@@H](C)c1ccccc1
InChIInChI=1S/C34H31N3O4/c1-3-36(24(2)25-13-5-4-6-14-25)23-40-33(38)27-16-8-9-17-28(27)34(39)41-32-21-26-15-7-11-19-30(26)37(22-35)31-20-12-10-18-29(31)32/h4-20,24,32H,3,21,23H2,1-2H3/t24-,32+/m0/s1
InChIKeyLPMHXLQFRXLENP-NRUKRWIHSA-N
MW545.64 g/mol
LogP6.96
Rot. Bonds8

About 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate

2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate (PubChem CID 163750392) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate
PubChem CID163750392
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Name2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate
SMILESCCN(COC(=O)c1ccccc1C(=O)O[C@@H]1Cc2ccccc2N(C#N)c2ccccc21)[C@@H](C)c1ccccc1
InChIInChI=1S/C34H31N3O4/c1-3-36(24(2)25-13-5-4-6-14-25)23-40-33(38)27-16-8-9-17-28(27)34(39)41-32-21-26-15-7-11-19-30(26)37(22-35)31-20-12-10-18-29(31)32/h4-20,24,32H,3,21,23H2,1-2H3/t24-,32+/m0/s1
InChIKeyLPMHXLQFRXLENP-NRUKRWIHSA-N
XLogP6.96
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate
CID 143232791
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-chlorobenzoate
CID 10222152
5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
CID 89299148
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
[(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 130348249
N,N-diethyl-1-phenylethanamine;nitroxyl
CID 144554786
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate
CID 10221863
1-(diethylamino)ethyl 2,2-diphenylacetate
CID 23615531
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
1-(diethylamino)ethyl 2-aminobenzoate
CID 174645415
2-(1-methyl-2,3-dihydroindol-2-yl)propanoic acid
CID 83860831
ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
CID 118695790

Frequently Asked Questions

What is the IUPAC name of 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate (CID 163750392) is 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate is CCN(COC(=O)c1ccccc1C(=O)O[C@@H]1Cc2ccccc2N(C#N)c2ccccc21)[C@@H](C)c1ccccc1.
What is the InChIKey of 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate?
The InChIKey is LPMHXLQFRXLENP-NRUKRWIHSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-3-36(24(2)25-13-5-4-6-14-25)23-40-33(38)27-16-8-9-17-28(27)34(39)41-32-21-26-15-7-11-19-30(26)37(22-35)31-20-12-10-18-29(31)32/h4-20,24,32H,3,21,23H2,1-2H3/t24-,32+/m0/s1.
What are the key properties of 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate?
2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate has a molecular weight of 545.64 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 163750392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).