(11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C72H80N20O5S — CID 163775577

About (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 163775577) has the molecular formula C72H80N20O5S and a molecular weight of 1337.63 g/mol. Its IUPAC name is (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 163775577
• Molecular Formula: C72H80N20O5S
• Molecular Weight: 1337.63 g/mol
• Exact Mass: 1336.63
• IUPAC Name: (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• SMILES: C.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2ccncc2)N2CC(C)(C)N=C2N(C)C3=O)cc1
• InChI: InChI=1S/C25H26N6O3S.2C23H25N7O.CH4/c1-29-24(32)21-22(26-17-7-4-3-5-8-17)30(15-16-11-13-18(14-12-16)35(2,33)34)28-23(21)31-20-10-6-9-19(20)27-25(29)31;1-15-5-7-17(8-6-15)25-19-18-20(27-30(19)13-16-9-11-24-12-10-16)29-14-23(2,3)26-22(29)28(4)21(18)31;1-15-7-9-17(10-8-15)25-19-18-20(27-30(19)13-16-6-5-11-24-12-16)29-14-23(2,3)26-22(29)28(4)21(18)31;/h3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3;2*5-12,25H,13-14H2,1-4H3;1H4/t19-,20+;;;/m1.../s1
• InChIKey: MKDFIQSHFIAOJL-SXFSLILVSA-N
• XLogP: 10.73
• TPSA: 257.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.63
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 163775577) is (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

What is the SMILES notation for (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is C.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2ccncc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.

What is the InChIKey of (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is MKDFIQSHFIAOJL-SXFSLILVSA-N. The full InChI is InChI=1S/C25H26N6O3S.2C23H25N7O.CH4/c1-29-24(32)21-22(26-17-7-4-3-5-8-17)30(15-16-11-13-18(14-12-16)35(2,33)34)28-23(21)31-20-10-6-9-19(20)27-25(29)31;1-15-5-7-17(8-6-15)25-19-18-20(27-30(19)13-16-9-11-24-12-10-16)29-14-23(2,3)26-22(29)28(4)21(18)31;1-15-7-9-17(10-8-15)25-19-18-20(27-30(19)13-16-6-5-11-24-12-16)29-14-23(2,3)26-22(29)28(4)21(18)31;/h3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3;2*5-12,25H,13-14H2,1-4H3;1H4/t19-,20+;;;/m1.../s1.

What are the key properties of (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

(11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 1337.63 g/mol, XLogP of 10.73, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 163775577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).