4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid

C101H92Cl2N22O8S2 — CID 157375637

About 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid

4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid (PubChem CID 157375637) has the molecular formula C101H92Cl2N22O8S2 and a molecular weight of 1877.03 g/mol. Its IUPAC name is 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid
• PubChem CID: 157375637
• Molecular Formula: C101H92Cl2N22O8S2
• Molecular Weight: 1877.03 g/mol
• Exact Mass: 1874.63
• IUPAC Name: 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid
• SMILES: Cc1[nH]nc2c1c(C1CCN(C(=O)[C@@H](C)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1ccc2ncc(-c3cnn4c3nc(C3CCS(=O)(=O)CC3)c3c(Cl)c[nH]c34)cc2c1.O=C(O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.O=S1(=O)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1
• InChI: InChI=1S/C27H27N7O2.C27H25N5O2.C24H20ClN5O2S.C23H20ClN5O2S/c1-16-23-24(19-10-12-33(13-11-19)27(36)17(2)35)30-25-21(15-29-34(25)26(23)32-31-16)20-8-9-22(28-14-20)18-6-4-3-5-7-18;33-24(34)14-17-6-8-19(9-7-17)25-21-12-13-28-26(21)32-27(31-25)22(16-30-32)20-10-11-23(29-15-20)18-4-2-1-3-5-18;25-19-14-27-24-21(19)22(16-8-10-33(31,32)11-9-16)29-23-18(13-28-30(23)24)17-6-7-20(26-12-17)15-4-2-1-3-5-15;1-13-2-3-19-15(8-13)9-16(10-25-19)17-11-27-29-22(17)28-21(20-18(24)12-26-23(20)29)14-4-6-32(30,31)7-5-14/h3-9,14-15,17,19,35H,10-13H2,1-2H3,(H,31,32);1-5,10-13,15-17,19,28H,6-9,14H2,(H,33,34);1-7,12-14,16,27H,8-11H2;2-3,8-12,14,26H,4-7H2,1H3/t17-;;;/m1.../s1
• InChIKey: BKHJDSZZMXPCHH-NMRXSTGRSA-N
• XLogP: 18.98
• TPSA: 394.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1877.03
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid?

The IUPAC name of 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid (CID 157375637) is 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid?

The canonical SMILES for 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid is Cc1[nH]nc2c1c(C1CCN(C(=O)[C@@H](C)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1ccc2ncc(-c3cnn4c3nc(C3CCS(=O)(=O)CC3)c3c(Cl)c[nH]c34)cc2c1.O=C(O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.O=S1(=O)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.

What is the InChIKey of 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid?

The InChIKey is BKHJDSZZMXPCHH-NMRXSTGRSA-N. The full InChI is InChI=1S/C27H27N7O2.C27H25N5O2.C24H20ClN5O2S.C23H20ClN5O2S/c1-16-23-24(19-10-12-33(13-11-19)27(36)17(2)35)30-25-21(15-29-34(25)26(23)32-31-16)20-8-9-22(28-14-20)18-6-4-3-5-7-18;33-24(34)14-17-6-8-19(9-7-17)25-21-12-13-28-26(21)32-27(31-25)22(16-30-32)20-10-11-23(29-15-20)18-4-2-1-3-5-18;25-19-14-27-24-21(19)22(16-8-10-33(31,32)11-9-16)29-23-18(13-28-30(23)24)17-6-7-20(26-12-17)15-4-2-1-3-5-15;1-13-2-3-19-15(8-13)9-16(10-25-19)17-11-27-29-22(17)28-21(20-18(24)12-26-23(20)29)14-4-6-32(30,31)7-5-14/h3-9,14-15,17,19,35H,10-13H2,1-2H3,(H,31,32);1-5,10-13,15-17,19,28H,6-9,14H2,(H,33,34);1-7,12-14,16,27H,8-11H2;2-3,8-12,14,26H,4-7H2,1H3/t17-;;;/m1.../s1.

What are the key properties of 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid?

4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid has a molecular weight of 1877.03 g/mol, XLogP of 18.98, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 157375637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).