3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride

C35H42ClN5O2S — CID 170946312

About 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride

3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride (PubChem CID 170946312) has the molecular formula C35H42ClN5O2S and a molecular weight of 632.27 g/mol. Its IUPAC name is 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride
• PubChem CID: 170946312
• Molecular Formula: C35H42ClN5O2S
• Molecular Weight: 632.27 g/mol
• Exact Mass: 631.27
• IUPAC Name: 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride
• SMILES: Cc1cc(-c2ccnc3sc(CCCCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CN.Cl
• InChI: InChI=1S/C35H41N5O2S.ClH/c1-23-20-26(5-6-27(23)22-36)30-13-16-37-35-31(30)21-29(43-35)4-2-3-17-40-18-14-25(15-19-40)24-7-9-28(10-8-24)38-32-11-12-33(41)39-34(32)42;/h5-10,13,16,20-21,25,32,38H,2-4,11-12,14-15,17-19,22,36H2,1H3,(H,39,41,42);1H
• InChIKey: CAWBLCOUHONCDR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.27
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride (CID 170946312) is 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride is Cc1cc(-c2ccnc3sc(CCCCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CN.Cl.

What is the InChIKey of 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

The InChIKey is CAWBLCOUHONCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O2S.ClH/c1-23-20-26(5-6-27(23)22-36)30-13-16-37-35-31(30)21-29(43-35)4-2-3-17-40-18-14-25(15-19-40)24-7-9-28(10-8-24)38-32-11-12-33(41)39-34(32)42;/h5-10,13,16,20-21,25,32,38H,2-4,11-12,14-15,17-19,22,36H2,1H3,(H,39,41,42);1H.

What are the key properties of 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride has a molecular weight of 632.27 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-[4-[4-(aminomethyl)-3-methylphenyl]thieno[2,3-b]pyridin-2-yl]butyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 170946312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).