3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride

C50H65Cl5N6O9S2 — CID 158311834

About 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride

3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride (PubChem CID 158311834) has the molecular formula C50H65Cl5N6O9S2 and a molecular weight of 1135.50 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
• PubChem CID: 158311834
• Molecular Formula: C50H65Cl5N6O9S2
• Molecular Weight: 1135.50 g/mol
• Exact Mass: 1132.27
• IUPAC Name: 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
• SMILES: CSc1cc(Cl)[nH]c(=O)c1CN.CSc1cc(Cl)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(N(C)C)CC1)O2.Cc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N(C)C)CC1)O2.Cl
• InChI: InChI=1S/C25H31Cl2N3O4S.C18H24ClNO4.C7H9ClN2OS.ClH/c1-13-16(23(31)28-12-17-19(35-5)11-20(27)29-24(17)32)10-18(26)22-21(13)33-25(2,34-22)14-6-8-15(9-7-14)30(3)4;1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4;1-12-5-2-6(8)10-7(11)4(5)3-9;/h10-11,14-15H,6-9,12H2,1-5H3,(H,28,31)(H,29,32);9,11-12H,5-8H2,1-4H3,(H,21,22);2H,3,9H2,1H3,(H,10,11);1H/t14?,15?,25-;11?,12?,18-;;/m11../s1
• InChIKey: YKBQWYBBKPASOM-TZRHRMKZSA-N
• XLogP: 10.83
• TPSA: 201.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.50
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?

The IUPAC name of 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride (CID 158311834) is 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?

The canonical SMILES for 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride is CSc1cc(Cl)[nH]c(=O)c1CN.CSc1cc(Cl)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(N(C)C)CC1)O2.Cc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N(C)C)CC1)O2.Cl.

What is the InChIKey of 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?

The InChIKey is YKBQWYBBKPASOM-TZRHRMKZSA-N. The full InChI is InChI=1S/C25H31Cl2N3O4S.C18H24ClNO4.C7H9ClN2OS.ClH/c1-13-16(23(31)28-12-17-19(35-5)11-20(27)29-24(17)32)10-18(26)22-21(13)33-25(2,34-22)14-6-8-15(9-7-14)30(3)4;1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4;1-12-5-2-6(8)10-7(11)4(5)3-9;/h10-11,14-15H,6-9,12H2,1-5H3,(H,28,31)(H,29,32);9,11-12H,5-8H2,1-4H3,(H,21,22);2H,3,9H2,1H3,(H,10,11);1H/t14?,15?,25-;11?,12?,18-;;/m11../s1.

What are the key properties of 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?

3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride has a molecular weight of 1135.50 g/mol, XLogP of 10.83, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-6-chloro-4-methylsulfanyl-1H-pyridin-2-one;(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158311834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).