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

C103H97N23O9S — CID 159051875

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

(2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid (PubChem CID 159051875) has the molecular formula C103H97N23O9S and a molecular weight of 1833.13 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid
• PubChem CID: 159051875
• Molecular Formula: C103H97N23O9S
• Molecular Weight: 1833.13 g/mol
• Exact Mass: 1831.76
• IUPAC Name: (2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid
• SMILES: Cc1[nH]nc2c1c(C1CCC(CC(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1ccc2ncc(-c3cnn4c3nc(C3CCS(=O)(=O)CC3)c3c(C)[nH]nc34)cc2c1.O=C(O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.O=C([C@H](O)CO)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1
• InChI: InChI=1S/C27H26N6O3.C27H26N6O2.C26H23N5O2.C23H22N6O2S/c34-16-23(35)27(36)32-12-9-18(10-13-32)24-20-8-11-28-25(20)33-26(31-24)21(15-30-33)19-6-7-22(29-14-19)17-4-2-1-3-5-17;1-16-24-25(19-9-7-17(8-10-19)13-23(34)35)30-26-21(15-29-33(26)27(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18;32-26(33)18-8-6-17(7-9-18)23-20-12-13-27-24(20)31-25(30-23)21(15-29-31)19-10-11-22(28-14-19)16-4-2-1-3-5-16;1-13-3-4-19-16(9-13)10-17(11-24-19)18-12-25-29-22(18)26-21(20-14(2)27-28-23(20)29)15-5-7-32(30,31)8-6-15/h1-8,11,14-15,18,23,28,34-35H,9-10,12-13,16H2;2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35);1-5,10-15,17-18,27H,6-9H2,(H,32,33);3-4,9-12,15H,5-8H2,1-2H3,(H,27,28)/t23-;;;/m1.../s1
• InChIKey: JXJBKBUJQREBDD-SDNLDKQXSA-N
• XLogP: 17.42
• TPSA: 430.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1833.13
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of (2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid (CID 159051875) is (2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for (2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid is Cc1[nH]nc2c1c(C1CCC(CC(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1ccc2ncc(-c3cnn4c3nc(C3CCS(=O)(=O)CC3)c3c(C)[nH]nc34)cc2c1.O=C(O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.O=C([C@H](O)CO)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.

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

The InChIKey is JXJBKBUJQREBDD-SDNLDKQXSA-N. The full InChI is InChI=1S/C27H26N6O3.C27H26N6O2.C26H23N5O2.C23H22N6O2S/c34-16-23(35)27(36)32-12-9-18(10-13-32)24-20-8-11-28-25(20)33-26(31-24)21(15-30-33)19-6-7-22(29-14-19)17-4-2-1-3-5-17;1-16-24-25(19-9-7-17(8-10-19)13-23(34)35)30-26-21(15-29-33(26)27(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18;32-26(33)18-8-6-17(7-9-18)23-20-12-13-27-24(20)31-25(30-23)21(15-29-31)19-10-11-22(28-14-19)16-4-2-1-3-5-16;1-13-3-4-19-16(9-13)10-17(11-24-19)18-12-25-29-22(18)26-21(20-14(2)27-28-23(20)29)15-5-7-32(30,31)8-6-15/h1-8,11,14-15,18,23,28,34-35H,9-10,12-13,16H2;2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35);1-5,10-15,17-18,27H,6-9H2,(H,32,33);3-4,9-12,15H,5-8H2,1-2H3,(H,27,28)/t23-;;;/m1.../s1.

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

(2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid has a molecular weight of 1833.13 g/mol, XLogP of 17.42, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,3-dihydroxy-1-[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]piperidin-1-yl]propan-1-one;4-[5-methyl-10-(6-methylquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;2-[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]cyclohexyl]acetic acid;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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159051875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).