3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H54N6O5S — CID 176912648

About 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176912648) has the molecular formula C46H54N6O5S and a molecular weight of 803.04 g/mol. Its IUPAC name is 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176912648
• Molecular Formula: C46H54N6O5S
• Molecular Weight: 803.04 g/mol
• Exact Mass: 802.39
• IUPAC Name: 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1c2ccc(C#Cc3ccc(NCCCCCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H]1CO
• InChI: InChI=1S/C46H54N6O5S/c1-50-37-18-16-30(26-35(37)43-34(39(50)29-53)22-24-51(43)45(56)32-10-5-4-6-11-32)14-15-31-17-20-41(48-27-31)47-23-7-2-3-8-25-58-40-13-9-12-33-36(40)28-52(46(33)57)38-19-21-42(54)49-44(38)55/h9,12-13,16-18,20,26-27,32,34,38-39,43,53H,2-8,10-11,19,21-25,28-29H2,1H3,(H,47,48)(H,49,54,55)/t34-,38?,39-,43-/m1/s1
• InChIKey: ZHGJCMMJZJWEAR-GAWDWVHESA-N
• XLogP: 6.29
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.04
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176912648) is 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1c2ccc(C#Cc3ccc(NCCCCCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H]1CO.

What is the InChIKey of 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZHGJCMMJZJWEAR-GAWDWVHESA-N. The full InChI is InChI=1S/C46H54N6O5S/c1-50-37-18-16-30(26-35(37)43-34(39(50)29-53)22-24-51(43)45(56)32-10-5-4-6-11-32)14-15-31-17-20-41(48-27-31)47-23-7-2-3-8-25-58-40-13-9-12-33-36(40)28-52(46(33)57)38-19-21-42(54)49-44(38)55/h9,12-13,16-18,20,26-27,32,34,38-39,43,53H,2-8,10-11,19,21-25,28-29H2,1H3,(H,47,48)(H,49,54,55)/t34-,38?,39-,43-/m1/s1.

What are the key properties of 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 803.04 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176912648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).