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

C77H99Cl4N9O12S3 — CID 161097150

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

(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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide) (PubChem CID 161097150) has the molecular formula C77H99Cl4N9O12S3 and a molecular weight of 1580.70 g/mol. Its IUPAC name is (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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide).

Molecular Properties

• Compound Name: (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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide)
• PubChem CID: 161097150
• Molecular Formula: C77H99Cl4N9O12S3
• Molecular Weight: 1580.70 g/mol
• Exact Mass: 1577.53
• IUPAC Name: (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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide)
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(N(C)C)CC1)O2.CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(N(C)C)CC1)O2.CSc1cc(Cl)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/2C26H34ClN3O4S.C25H31Cl2N3O4S/c2*1-14-11-21(35-6)19(25(32)29-14)13-28-24(31)18-12-20(27)23-22(15(18)2)33-26(3,34-23)16-7-9-17(10-8-16)30(4)5;1-13-16(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/h2*11-12,16-17H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);10-11,14-15H,6-9,12H2,1-5H3,(H,28,31)(H,29,32)/t2*16?,17?,26-;14?,15?,25-/m111/s1
• InChIKey: UHYDBSQGYHLMLR-QPMKHMMASA-N
• XLogP: 15.06
• TPSA: 250.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1580.70
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide) (CID 161097150) is (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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide).

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

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

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

The InChIKey is UHYDBSQGYHLMLR-QPMKHMMASA-N. The full InChI is InChI=1S/2C26H34ClN3O4S.C25H31Cl2N3O4S/c2*1-14-11-21(35-6)19(25(32)29-14)13-28-24(31)18-12-20(27)23-22(15(18)2)33-26(3,34-23)16-7-9-17(10-8-16)30(4)5;1-13-16(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/h2*11-12,16-17H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);10-11,14-15H,6-9,12H2,1-5H3,(H,28,31)(H,29,32)/t2*16?,17?,26-;14?,15?,25-/m111/s1.

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

(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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide) has a molecular weight of 1580.70 g/mol, XLogP of 15.06, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (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;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide) is sourced from PubChem (CID 161097150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).