13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane

C120H119N23O4 — CID 157475398

About 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane

13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane (PubChem CID 157475398) has the molecular formula C120H119N23O4 and a molecular weight of 1947.43 g/mol. Its IUPAC name is 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane.

Molecular Properties

• Compound Name: 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane
• PubChem CID: 157475398
• Molecular Formula: C120H119N23O4
• Molecular Weight: 1947.43 g/mol
• Exact Mass: 1945.98
• IUPAC Name: 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane
• SMILES: C.Cc1ncn(C)c1-c1cnc2c3c4cccnc4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c4cn[nH]c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c4cn[nH]c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c4cnn(C)c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H29N5O.C30H30N6O.2C29H28N6O.CH4/c1-20-30(35(2)19-34-20)23-17-27-29(33-18-23)28-24-9-6-14-32-25(24)10-11-26(28)36(27)31(21-7-4-3-5-8-21)22-12-15-37-16-13-22;1-19-29(34(2)18-32-19)22-15-26-28(31-16-22)27-23-17-33-35(3)24(23)9-10-25(27)36(26)30(20-7-5-4-6-8-20)21-11-13-37-14-12-21;2*1-18-28(34(2)17-31-18)21-14-25-27(30-15-21)26-22-16-32-33-23(22)8-9-24(26)35(25)29(19-6-4-3-5-7-19)20-10-12-36-13-11-20;/h3-11,14,17-19,22,31H,12-13,15-16H2,1-2H3;4-10,15-18,21,30H,11-14H2,1-3H3;2*3-9,14-17,20,29H,10-13H2,1-2H3,(H,32,33);1H4/t31-;30-;2*29-;/m1111./s1
• InChIKey: BVNHPYPPOJHLEF-MOEIXJNLSA-N
• XLogP: 24.48
• TPSA: 267.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.43
LogP ≤ 5	24.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane?

The IUPAC name of 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane (CID 157475398) is 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane.

What is the SMILES notation for 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane?

The canonical SMILES for 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane is C.Cc1ncn(C)c1-c1cnc2c3c4cccnc4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c4cn[nH]c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c4cn[nH]c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c4cnn(C)c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane?

The InChIKey is BVNHPYPPOJHLEF-MOEIXJNLSA-N. The full InChI is InChI=1S/C31H29N5O.C30H30N6O.2C29H28N6O.CH4/c1-20-30(35(2)19-34-20)23-17-27-29(33-18-23)28-24-9-6-14-32-25(24)10-11-26(28)36(27)31(21-7-4-3-5-8-21)22-12-15-37-16-13-22;1-19-29(34(2)18-32-19)22-15-26-28(31-16-22)27-23-17-33-35(3)24(23)9-10-25(27)36(26)30(20-7-5-4-6-8-20)21-11-13-37-14-12-21;2*1-18-28(34(2)17-31-18)21-14-25-27(30-15-21)26-22-16-32-33-23(22)8-9-24(26)35(25)29(19-6-4-3-5-7-19)20-10-12-36-13-11-20;/h3-11,14,17-19,22,31H,12-13,15-16H2,1-2H3;4-10,15-18,21,30H,11-14H2,1-3H3;2*3-9,14-17,20,29H,10-13H2,1-2H3,(H,32,33);1H4/t31-;30-;2*29-;/m1111./s1.

What are the key properties of 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane?

13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane has a molecular weight of 1947.43 g/mol, XLogP of 24.48, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3,5-dimethylimidazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;bis(13-(3,5-dimethylimidazol-4-yl)-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene);14-(3,5-dimethylimidazol-4-yl)-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;methane is sourced from PubChem (CID 157475398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).