(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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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

C109H111F3N26O4 — CID 158343955

About (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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

(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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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 (PubChem CID 158343955) has the molecular formula C109H111F3N26O4 and a molecular weight of 1906.26 g/mol. Its IUPAC name is (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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.

Molecular Properties

• Compound Name: (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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
• PubChem CID: 158343955
• Molecular Formula: C109H111F3N26O4
• Molecular Weight: 1906.26 g/mol
• Exact Mass: 1904.92
• IUPAC Name: (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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
• SMILES: 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.Cc1ccc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)nc1.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1
• InChI: InChI=1S/2C30H29N7O.C26H25F3N6O.C23H28N6O/c1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-27(32-22-7-4-3-5-8-22)26-28(34-36)37-25-10-6-9-24(25)33-30(37)35(2)29(26)38;1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-24-9-6-10-25(24)37(28)30;1-33-24(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(24-16-10-3-2-4-11-16)28(14-15-8-5-6-9-15)26-21(19)29-18-13-7-12-17(18)25-23(27)29/h3-5,7-8,11-17,24-25,32H,6,9-10,18H2,1-2H3;3-5,7-8,11-17,24-25H,6,9-10,18H2,1-2H3,(H,32,34);2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,30,32);2-4,10-11,15,17-18,24H,5-9,12-14H2,1H3/t2*24-,25+;19-,20+;17-,18+/m1111/s1
• InChIKey: GRMQXNCDPGMQPA-HQNSVEFISA-N
• XLogP: 19.53
• TPSA: 288.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.26
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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?

The IUPAC name of (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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 (CID 158343955) is (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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.

What is the SMILES notation for (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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?

The canonical SMILES for (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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 is 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.Cc1ccc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)nc1.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1.

What is the InChIKey of (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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?

The InChIKey is GRMQXNCDPGMQPA-HQNSVEFISA-N. The full InChI is InChI=1S/2C30H29N7O.C26H25F3N6O.C23H28N6O/c1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-27(32-22-7-4-3-5-8-22)26-28(34-36)37-25-10-6-9-24(25)33-30(37)35(2)29(26)38;1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-24-9-6-10-25(24)37(28)30;1-33-24(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(24-16-10-3-2-4-11-16)28(14-15-8-5-6-9-15)26-21(19)29-18-13-7-12-17(18)25-23(27)29/h3-5,7-8,11-17,24-25,32H,6,9-10,18H2,1-2H3;3-5,7-8,11-17,24-25H,6,9-10,18H2,1-2H3,(H,32,34);2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,30,32);2-4,10-11,15,17-18,24H,5-9,12-14H2,1H3/t2*24-,25+;19-,20+;17-,18+/m1111/s1.

What are the key properties of (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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?

(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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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 has a molecular weight of 1906.26 g/mol, XLogP of 19.53, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (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-3-[[4-(5-methyl-2-pyridinyl)phenyl]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-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]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-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 is sourced from PubChem (CID 158343955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).