7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride

C33H44ClN5O4S — CID 169220604

About 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride

7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 169220604) has the molecular formula C33H44ClN5O4S and a molecular weight of 642.27 g/mol. Its IUPAC name is 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride
• PubChem CID: 169220604
• Molecular Formula: C33H44ClN5O4S
• Molecular Weight: 642.27 g/mol
• Exact Mass: 641.28
• IUPAC Name: 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride
• SMILES: CCCCN(C)c1ccc(-c2cc(C(=O)NCc3c(SC)cc(C)[nH]c3=O)c(C)c3c2OC(C)(C2CCNCC2)O3)cn1.Cl
• InChI: InChI=1S/C33H43N5O4S.ClH/c1-7-8-15-38(5)28-10-9-22(18-35-28)25-17-24(31(39)36-19-26-27(43-6)16-20(2)37-32(26)40)21(3)29-30(25)42-33(4,41-29)23-11-13-34-14-12-23;/h9-10,16-18,23,34H,7-8,11-15,19H2,1-6H3,(H,36,39)(H,37,40);1H
• InChIKey: UZEYSNCVSFOLHT-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.27
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride?

The IUPAC name of 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 169220604) is 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride.

What is the SMILES notation for 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride?

The canonical SMILES for 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride is CCCCN(C)c1ccc(-c2cc(C(=O)NCc3c(SC)cc(C)[nH]c3=O)c(C)c3c2OC(C)(C2CCNCC2)O3)cn1.Cl.

What is the InChIKey of 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride?

The InChIKey is UZEYSNCVSFOLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4S.ClH/c1-7-8-15-38(5)28-10-9-22(18-35-28)25-17-24(31(39)36-19-26-27(43-6)16-20(2)37-32(26)40)21(3)29-30(25)42-33(4,41-29)23-11-13-34-14-12-23;/h9-10,16-18,23,34H,7-8,11-15,19H2,1-6H3,(H,36,39)(H,37,40);1H.

What are the key properties of 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride?

7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 642.27 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[butyl(methyl)amino]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-4-yl-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 169220604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).