diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate

C31H33N3O4 — CID 139624893

IUPACdiethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(CN2CCN(C3=Nc4ccccc4Cc4ccccc43)CC2)cc1C(=O)OCC
InChIInChI=1S/C31H33N3O4/c1-3-37-30(35)26-14-13-22(19-27(26)31(36)38-4-2)21-33-15-17-34(18-16-33)29-25-11-7-5-9-23(25)20-24-10-6-8-12-28(24)32-29/h5-14,19H,3-4,15-18,20-21H2,1-2H3
InChIKeyHXVLGNMEWPVKQL-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.84
Rot. Bonds6

About diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate

diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate (PubChem CID 139624893) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate
PubChem CID139624893
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Namediethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(CN2CCN(C3=Nc4ccccc4Cc4ccccc43)CC2)cc1C(=O)OCC
InChIInChI=1S/C31H33N3O4/c1-3-37-30(35)26-14-13-22(19-27(26)31(36)38-4-2)21-33-15-17-34(18-16-33)29-25-11-7-5-9-23(25)20-24-10-6-8-12-28(24)32-29/h5-14,19H,3-4,15-18,20-21H2,1-2H3
InChIKeyHXVLGNMEWPVKQL-UHFFFAOYSA-N
XLogP4.84
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate (CID 139624893) is diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate is CCOC(=O)c1ccc(CN2CCN(C3=Nc4ccccc4Cc4ccccc43)CC2)cc1C(=O)OCC.
What is the InChIKey of diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate?
The InChIKey is HXVLGNMEWPVKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-3-37-30(35)26-14-13-22(19-27(26)31(36)38-4-2)21-33-15-17-34(18-16-33)29-25-11-7-5-9-23(25)20-24-10-6-8-12-28(24)32-29/h5-14,19H,3-4,15-18,20-21H2,1-2H3.
What are the key properties of diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate?
diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 139624893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).