1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride

C28H36Cl2N2O2S — CID 70161371

About 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride

1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 70161371) has the molecular formula C28H36Cl2N2O2S and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride
• PubChem CID: 70161371
• Molecular Formula: C28H36Cl2N2O2S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 534.19
• IUPAC Name: 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.O=C(O)C1CCCN(CCCN2CCC(=C3c4ccccc4CSc4ccccc43)CC2)C1
• InChI: InChI=1S/C28H34N2O2S.2ClH/c31-28(32)22-8-5-14-30(19-22)16-6-15-29-17-12-21(13-18-29)27-24-9-2-1-7-23(24)20-33-26-11-4-3-10-25(26)27;;/h1-4,7,9-11,22H,5-6,8,12-20H2,(H,31,32);2*1H
• InChIKey: ZMQFYXKEARGMGC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride?

The IUPAC name of 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride (CID 70161371) is 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1CCCN(CCCN2CCC(=C3c4ccccc4CSc4ccccc43)CC2)C1.

What is the InChIKey of 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride?

The InChIKey is ZMQFYXKEARGMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2S.2ClH/c31-28(32)22-8-5-14-30(19-22)16-6-15-29-17-12-21(13-18-29)27-24-9-2-1-7-23(24)20-33-26-11-4-3-10-25(26)27;;/h1-4,7,9-11,22H,5-6,8,12-20H2,(H,31,32);2*1H.

What are the key properties of 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride?

1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 535.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 70161371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).