2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C30H41N3O3S — CID 97286952

IUPAC2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC[C@H]1C[C@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1
InChIInChI=1S/C30H41N3O3S/c1-21-16-23(18-30(2,3)17-21)36-20-24(37)19-32-12-10-31(11-13-32)14-15-33-28(34)25-8-4-6-22-7-5-9-26(27(22)25)29(33)35/h4-9,21,23-24,37H,10-20H2,1-3H3/t21-,23-,24+/m0/s1
InChIKeyZPMAWOUOEWBKPI-OEMFJLHTSA-N
MW523.74 g/mol
LogP4.58
Rot. Bonds8

About 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 97286952) has the molecular formula C30H41N3O3S and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID97286952
Molecular FormulaC30H41N3O3S
Molecular Weight523.74 g/mol
Exact Mass523.29
IUPAC Name2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC[C@H]1C[C@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1
InChIInChI=1S/C30H41N3O3S/c1-21-16-23(18-30(2,3)17-21)36-20-24(37)19-32-12-10-31(11-13-32)14-15-33-28(34)25-8-4-6-22-7-5-9-26(27(22)25)29(33)35/h4-9,21,23-24,37H,10-20H2,1-3H3/t21-,23-,24+/m0/s1
InChIKeyZPMAWOUOEWBKPI-OEMFJLHTSA-N
XLogP4.58
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 97286952) is 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is C[C@H]1C[C@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1.
What is the InChIKey of 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZPMAWOUOEWBKPI-OEMFJLHTSA-N. The full InChI is InChI=1S/C30H41N3O3S/c1-21-16-23(18-30(2,3)17-21)36-20-24(37)19-32-12-10-31(11-13-32)14-15-33-28(34)25-8-4-6-22-7-5-9-26(27(22)25)29(33)35/h4-9,21,23-24,37H,10-20H2,1-3H3/t21-,23-,24+/m0/s1.
What are the key properties of 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 523.74 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 97286952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).