(11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane

C99H125F3N24O5 — CID 158493762

About (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane

(11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane (PubChem CID 158493762) has the molecular formula C99H125F3N24O5 and a molecular weight of 1788.25 g/mol. Its IUPAC name is (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane.

Molecular Properties

• Compound Name: (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane
• PubChem CID: 158493762
• Molecular Formula: C99H125F3N24O5
• Molecular Weight: 1788.25 g/mol
• Exact Mass: 1787.02
• IUPAC Name: (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane
• SMILES: C.C.C.C.CN1C(=O)c2c(Nc3ccccc3)nn(CC3CCCC3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(Nc3ccccc3)nn(CCc3ccc(C(F)(F)F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(CC3CCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(CC3CCOCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
• InChI: InChI=1S/C26H25F3N6O.C23H28N6O2.2C23H28N6O.4CH4/c1-33-24(36)21-22(30-18-6-3-2-4-7-18)32-34(15-14-16-10-12-17(13-11-16)26(27,28)29)23(21)35-20-9-5-8-19(20)31-25(33)35;1-27-22(30)19-20(24-16-6-3-2-4-7-16)28(14-15-10-12-31-13-11-15)26-21(19)29-18-9-5-8-17(18)25-23(27)29;1-27-22(30)19-20(24-16-10-3-2-4-11-16)28(14-15-8-5-6-9-15)26-21(19)29-18-13-7-12-17(18)25-23(27)29;1-27-22(30)19-20(24-16-10-3-2-4-11-16)26-28(14-15-8-5-6-9-15)21(19)29-18-13-7-12-17(18)25-23(27)29;;;;/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,30,32);2-4,6-7,15,17-18,24H,5,8-14H2,1H3;2-4,10-11,15,17-18,24H,5-9,12-14H2,1H3;2-4,10-11,15,17-18H,5-9,12-14H2,1H3,(H,24,26);4*1H4/t19-,20+;3*17-,18+;;;;/m1111..../s1
• InChIKey: HJAFWRFZQJFPAC-SGDBRWRVSA-N
• XLogP: 18.85
• TPSA: 272.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.25
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane?

The IUPAC name of (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane (CID 158493762) is (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane.

What is the SMILES notation for (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane?

The canonical SMILES for (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane is C.C.C.C.CN1C(=O)c2c(Nc3ccccc3)nn(CC3CCCC3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(Nc3ccccc3)nn(CCc3ccc(C(F)(F)F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(CC3CCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(CC3CCOCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.

What is the InChIKey of (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane?

The InChIKey is HJAFWRFZQJFPAC-SGDBRWRVSA-N. The full InChI is InChI=1S/C26H25F3N6O.C23H28N6O2.2C23H28N6O.4CH4/c1-33-24(36)21-22(30-18-6-3-2-4-7-18)32-34(15-14-16-10-12-17(13-11-16)26(27,28)29)23(21)35-20-9-5-8-19(20)31-25(33)35;1-27-22(30)19-20(24-16-6-3-2-4-7-16)28(14-15-10-12-31-13-11-15)26-21(19)29-18-9-5-8-17(18)25-23(27)29;1-27-22(30)19-20(24-16-10-3-2-4-11-16)28(14-15-8-5-6-9-15)26-21(19)29-18-13-7-12-17(18)25-23(27)29;1-27-22(30)19-20(24-16-10-3-2-4-11-16)26-28(14-15-8-5-6-9-15)21(19)29-18-13-7-12-17(18)25-23(27)29;;;;/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,30,32);2-4,6-7,15,17-18,24H,5,8-14H2,1H3;2-4,10-11,15,17-18,24H,5-9,12-14H2,1H3;2-4,10-11,15,17-18H,5-9,12-14H2,1H3,(H,24,26);4*1H4/t19-,20+;3*17-,18+;;;;/m1111..../s1.

What are the key properties of (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane?

(11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane has a molecular weight of 1788.25 g/mol, XLogP of 18.85, 17 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-3-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-(oxan-4-ylmethyl)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;methane is sourced from PubChem (CID 158493762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).