(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol

C36H36N2O2 — CID 12990036

IUPAC(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol
SMILESOC[C@H](Cc1cccc(C[C@@H](CO)N2Cc3cccc4cccc(c34)C2)c1)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C36H36N2O2/c39-23-33(37-19-29-12-2-8-27-9-3-13-30(20-37)35(27)29)17-25-6-1-7-26(16-25)18-34(24-40)38-21-31-14-4-10-28-11-5-15-32(22-38)36(28)31/h1-16,33-34,39-40H,17-24H2/t33-,34-/m0/s1
InChIKeyPQZCBBGOXPLMSO-HEVIKAOCSA-N
MW528.70 g/mol
LogP5.83
Rot. Bonds8

About (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol

(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol (PubChem CID 12990036) has the molecular formula C36H36N2O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol
PubChem CID12990036
Molecular FormulaC36H36N2O2
Molecular Weight528.70 g/mol
Exact Mass528.28
IUPAC Name(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol
SMILESOC[C@H](Cc1cccc(C[C@@H](CO)N2Cc3cccc4cccc(c34)C2)c1)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C36H36N2O2/c39-23-33(37-19-29-12-2-8-27-9-3-13-30(20-37)35(27)29)17-25-6-1-7-26(16-25)18-34(24-40)38-21-31-14-4-10-28-11-5-15-32(22-38)36(28)31/h1-16,33-34,39-40H,17-24H2/t33-,34-/m0/s1
InChIKeyPQZCBBGOXPLMSO-HEVIKAOCSA-N
XLogP5.83
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol?
The IUPAC name of (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol (CID 12990036) is (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol.
What is the SMILES notation for (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol?
The canonical SMILES for (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol is OC[C@H](Cc1cccc(C[C@@H](CO)N2Cc3cccc4cccc(c34)C2)c1)N1Cc2cccc3cccc(c23)C1.
What is the InChIKey of (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol?
The InChIKey is PQZCBBGOXPLMSO-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H36N2O2/c39-23-33(37-19-29-12-2-8-27-9-3-13-30(20-37)35(27)29)17-25-6-1-7-26(16-25)18-34(24-40)38-21-31-14-4-10-28-11-5-15-32(22-38)36(28)31/h1-16,33-34,39-40H,17-24H2/t33-,34-/m0/s1.
What are the key properties of (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol?
(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol has a molecular weight of 528.70 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-[3-[(2S)-2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-3-hydroxypropyl]phenyl]propan-1-ol is sourced from PubChem (CID 12990036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).