(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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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

C96H112F2N24O5 — CID 159195661

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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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-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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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 (PubChem CID 159195661) has the molecular formula C96H112F2N24O5 and a molecular weight of 1720.11 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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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.

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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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
• PubChem CID: 159195661
• Molecular Formula: C96H112F2N24O5
• Molecular Weight: 1720.11 g/mol
• Exact Mass: 1718.92
• 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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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
• SMILES: CN1C(=O)c2c(Nc3ccccc3)nn(CC3CCCC3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(Nc3ccccc3)nn(CCc3ccc(C(C)(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/C27H28F2N6O.C23H28N6O2.2C23H28N6O/c1-27(28,29)18-13-11-17(12-14-18)15-16-34-24-22(23(32-34)30-19-7-4-3-5-8-19)25(36)33(2)26-31-20-9-6-10-21(20)35(24)26;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/h3-5,7-8,11-14,20-21H,6,9-10,15-16H2,1-2H3,(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)/t20-,21+;3*17-,18+/m1111/s1
• InChIKey: KOPYOJOFJPZFON-ZZQDQEQJSA-N
• XLogP: 16.40
• TPSA: 272.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.11
LogP ≤ 5	16.40
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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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?

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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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 (CID 159195661) 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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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.

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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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?

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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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 is CN1C(=O)c2c(Nc3ccccc3)nn(CC3CCCC3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(Nc3ccccc3)nn(CCc3ccc(C(C)(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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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?

The InChIKey is KOPYOJOFJPZFON-ZZQDQEQJSA-N. The full InChI is InChI=1S/C27H28F2N6O.C23H28N6O2.2C23H28N6O/c1-27(28,29)18-13-11-17(12-14-18)15-16-34-24-22(23(32-34)30-19-7-4-3-5-8-19)25(36)33(2)26-31-20-9-6-10-21(20)35(24)26;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/h3-5,7-8,11-14,20-21H,6,9-10,15-16H2,1-2H3,(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)/t20-,21+;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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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-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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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 has a molecular weight of 1720.11 g/mol, XLogP of 16.40, 18 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-3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-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-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 is sourced from PubChem (CID 159195661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).