2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C31H43N3O4 — CID 124754316

IUPAC2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C31H43N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-9,21-22,24-25,28,35H,10-20H2,1-3H3/t22-,24+,25-,28-/m1/s1
InChIKeyNSODTIBRLQHEEU-BOFKSZNZSA-N
MW521.70 g/mol
LogP3.89
Rot. Bonds9

About 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 124754316) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID124754316
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C31H43N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-9,21-22,24-25,28,35H,10-20H2,1-3H3/t22-,24+,25-,28-/m1/s1
InChIKeyNSODTIBRLQHEEU-BOFKSZNZSA-N
XLogP3.89
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 124754316) is 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is NSODTIBRLQHEEU-BOFKSZNZSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-9,21-22,24-25,28,35H,10-20H2,1-3H3/t22-,24+,25-,28-/m1/s1.
What are the key properties of 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 521.70 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 124754316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).