1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C50H63N13OS2 — CID 87839788

About 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 87839788) has the molecular formula C50H63N13OS2 and a molecular weight of 926.28 g/mol. Its IUPAC name is 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

• Compound Name: 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
• PubChem CID: 87839788
• Molecular Formula: C50H63N13OS2
• Molecular Weight: 926.28 g/mol
• Exact Mass: 925.47
• IUPAC Name: 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
• SMILES: CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1.CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1
• InChI: InChI=1S/C26H34N6OS.C24H29N7S/c1-26(2)9-8-17-18(15-26)20-21-22(34-25(20)30-24(17)32-11-3-4-12-32)23(29-16-28-21)27-10-6-14-31-13-5-7-19(31)33;1-24(2)7-5-16-17(11-24)18-19-20(32-23(18)30-22(16)31-9-3-4-10-31)21(29-14-28-19)26-8-6-15-12-25-13-27-15/h16H,3-15H2,1-2H3,(H,27,28,29);12-14H,3-11H2,1-2H3,(H,25,27)(H,26,28,29)
• InChIKey: IIHLNTGADATVGH-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 156.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.28
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The IUPAC name of 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 87839788) is 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

What is the SMILES notation for 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The canonical SMILES for 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1.CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1.

What is the InChIKey of 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The InChIKey is IIHLNTGADATVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS.C24H29N7S/c1-26(2)9-8-17-18(15-26)20-21-22(34-25(20)30-24(17)32-11-3-4-12-32)23(29-16-28-21)27-10-6-14-31-13-5-7-19(31)33;1-24(2)7-5-16-17(11-24)18-19-20(32-23(18)30-22(16)31-9-3-4-10-31)21(29-14-28-19)26-8-6-15-12-25-13-27-15/h16H,3-15H2,1-2H3,(H,27,28,29);12-14H,3-11H2,1-2H3,(H,25,27)(H,26,28,29).

What are the key properties of 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 926.28 g/mol, XLogP of 9.51, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one;N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 87839788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).