(2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C102H95N23O7S — CID 159587668

About (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

(2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 159587668) has the molecular formula C102H95N23O7S and a molecular weight of 1787.10 g/mol. Its IUPAC name is (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• PubChem CID: 159587668
• Molecular Formula: C102H95N23O7S
• Molecular Weight: 1787.10 g/mol
• Exact Mass: 1785.75
• IUPAC Name: (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• SMILES: CC1(C(=O)O)CC=C(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.CS(=O)(=O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)C1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.Cc1[nH]nc2c1c(CNC1CCOCC1)nc1c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C27H26N6O2.C27H23N5O2.C25H23N5O2S.C23H23N7O/c1-17(34)27(35)32-13-10-19(11-14-32)24-21-9-12-28-25(21)33-26(31-24)22(16-30-33)20-7-8-23(29-15-20)18-5-3-2-4-6-18;1-27(26(33)34)12-9-18(10-13-27)23-20-11-14-28-24(20)32-25(31-23)21(16-30-32)19-7-8-22(29-15-19)17-5-3-2-4-6-17;1-33(31,32)19-9-7-17(13-19)23-20-11-12-26-24(20)30-25(29-23)21(15-28-30)18-8-10-22(27-14-18)16-5-3-2-4-6-16;1-14-21-20(13-24-17-6-8-31-9-7-17)27-22-18(12-26-30(22)23(21)29-28-14)16-10-15-4-2-3-5-19(15)25-11-16/h2-9,12,15-17,19,28,34H,10-11,13-14H2,1H3;2-9,11,14-16,28H,10,12-13H2,1H3,(H,33,34);2-6,8,10-12,14-15,17,19,26H,7,9,13H2,1H3;2-5,10-12,17,24H,6-9,13H2,1H3,(H,28,29)/t17-;;;/m1.../s1
• InChIKey: MJVGXJYHMKMSJO-NMRXSTGRSA-N
• XLogP: 17.64
• TPSA: 381.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.10
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The IUPAC name of (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 159587668) is (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

What is the SMILES notation for (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The canonical SMILES for (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CC1(C(=O)O)CC=C(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.CS(=O)(=O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)C1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.Cc1[nH]nc2c1c(CNC1CCOCC1)nc1c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The InChIKey is MJVGXJYHMKMSJO-NMRXSTGRSA-N. The full InChI is InChI=1S/C27H26N6O2.C27H23N5O2.C25H23N5O2S.C23H23N7O/c1-17(34)27(35)32-13-10-19(11-14-32)24-21-9-12-28-25(21)33-26(31-24)22(16-30-33)20-7-8-23(29-15-20)18-5-3-2-4-6-18;1-27(26(33)34)12-9-18(10-13-27)23-20-11-14-28-24(20)32-25(31-23)21(16-30-32)19-7-8-22(29-15-19)17-5-3-2-4-6-17;1-33(31,32)19-9-7-17(13-19)23-20-11-12-26-24(20)30-25(29-23)21(15-28-30)18-8-10-22(27-14-18)16-5-3-2-4-6-16;1-14-21-20(13-24-17-6-8-31-9-7-17)27-22-18(12-26-30(22)23(21)29-28-14)16-10-15-4-2-3-5-19(15)25-11-16/h2-9,12,15-17,19,28,34H,10-11,13-14H2,1H3;2-9,11,14-16,28H,10,12-13H2,1H3,(H,33,34);2-6,8,10-12,14-15,17,19,26H,7,9,13H2,1H3;2-5,10-12,17,24H,6-9,13H2,1H3,(H,28,29)/t17-;;;/m1.../s1.

What are the key properties of (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

(2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 1787.10 g/mol, XLogP of 17.64, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-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;1-methyl-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]cyclohex-3-ene-1-carboxylic acid;N-[(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)methyl]oxan-4-amine;7-(3-methylsulfonylcyclopentyl)-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 159587668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).