[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium

C60H78Cl2N12O11S2 — CID 175783393

About [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium

[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium (PubChem CID 175783393) has the molecular formula C60H78Cl2N12O11S2 and a molecular weight of 1278.40 g/mol. Its IUPAC name is [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium.

Molecular Properties

• Compound Name: [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium
• PubChem CID: 175783393
• Molecular Formula: C60H78Cl2N12O11S2
• Molecular Weight: 1278.40 g/mol
• Exact Mass: 1276.47
• IUPAC Name: [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium
• SMILES: N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc([S+]([O-])NCCOCCOCCNC(=O)NC2CCC(NC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(O[C@H]4c5cc(Cl)cc(C#N)c5C[C@@H]4N4CCNCC4)cc3)CC2)cc1
• InChI: InChI=1S/C60H78Cl2N12O11S2/c61-43-33-41(39-63)51-37-55(73-21-13-65-14-22-73)57(53(51)35-43)84-47-5-9-49(10-6-47)86(77)69-19-27-82-31-29-80-25-17-67-59(75)71-45-1-3-46(4-2-45)72-60(76)68-18-26-81-30-32-83-28-20-70-87(78,79)50-11-7-48(8-12-50)85-58-54-36-44(62)34-42(40-64)52(54)38-56(58)74-23-15-66-16-24-74/h5-12,33-36,45-46,55-58,65-66,69-70H,1-4,13-32,37-38H2,(H2,67,71,75)(H2,68,72,76)/t45?,46?,55-,56-,57-,58-,86?/m0/s1
• InChIKey: XDBYHQZKJQSRSZ-RRQNRUHBSA-N
• XLogP: 4.20
• TPSA: 297.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.40
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium?

The IUPAC name of [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium (CID 175783393) is [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium.

What is the SMILES notation for [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium?

The canonical SMILES for [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium is N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc([S+]([O-])NCCOCCOCCNC(=O)NC2CCC(NC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(O[C@H]4c5cc(Cl)cc(C#N)c5C[C@@H]4N4CCNCC4)cc3)CC2)cc1.

What is the InChIKey of [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium?

The InChIKey is XDBYHQZKJQSRSZ-RRQNRUHBSA-N. The full InChI is InChI=1S/C60H78Cl2N12O11S2/c61-43-33-41(39-63)51-37-55(73-21-13-65-14-22-73)57(53(51)35-43)84-47-5-9-49(10-6-47)86(77)69-19-27-82-31-29-80-25-17-67-59(75)71-45-1-3-46(4-2-45)72-60(76)68-18-26-81-30-32-83-28-20-70-87(78,79)50-11-7-48(8-12-50)85-58-54-36-44(62)34-42(40-64)52(54)38-56(58)74-23-15-66-16-24-74/h5-12,33-36,45-46,55-58,65-66,69-70H,1-4,13-32,37-38H2,(H2,67,71,75)(H2,68,72,76)/t45?,46?,55-,56-,57-,58-,86?/m0/s1.

What are the key properties of [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium?

[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium has a molecular weight of 1278.40 g/mol, XLogP of 4.20, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium is sourced from PubChem (CID 175783393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).