1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol

C38H38N2O4 — CID 4027669

IUPAC1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
SMILESOC(COc1ccc2ccc3ccccc3c2c1)CN1CCN(CC(O)COc2ccc3ccc4ccccc4c3c2)CC1
InChIInChI=1S/C38H38N2O4/c41-31(25-43-33-15-13-29-11-9-27-5-1-3-7-35(27)37(29)21-33)23-39-17-19-40(20-18-39)24-32(42)26-44-34-16-14-30-12-10-28-6-2-4-8-36(28)38(30)22-34/h1-16,21-22,31-32,41-42H,17-20,23-26H2
InChIKeyIRWPVZBZJYLCFX-UHFFFAOYSA-N
MW586.73 g/mol
LogP6.10
Rot. Bonds10

About 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol

1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol (PubChem CID 4027669) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
PubChem CID4027669
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
SMILESOC(COc1ccc2ccc3ccccc3c2c1)CN1CCN(CC(O)COc2ccc3ccc4ccccc4c3c2)CC1
InChIInChI=1S/C38H38N2O4/c41-31(25-43-33-15-13-29-11-9-27-5-1-3-7-35(27)37(29)21-33)23-39-17-19-40(20-18-39)24-32(42)26-44-34-16-14-30-12-10-28-6-2-4-8-36(28)38(30)22-34/h1-16,21-22,31-32,41-42H,17-20,23-26H2
InChIKeyIRWPVZBZJYLCFX-UHFFFAOYSA-N
XLogP6.10
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-(4-ethylpiperazin-1-yl)-3-naphthalen-2-yloxypropan-2-ol dichloride
CID 21237713
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 6602971
hydron;1-morpholin-4-yl-3-naphthalen-2-yloxypropan-2-ol;chloride
CID 2999607
4-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-1-yl]phenol
CID 29404351
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 24836839
1-(6-bromonaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2949531
1-dibenzofuran-2-yloxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3258806
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-dibenzofuran-2-yloxypropan-2-ol
CID 30732583

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol?
The IUPAC name of 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol (CID 4027669) is 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol is OC(COc1ccc2ccc3ccccc3c2c1)CN1CCN(CC(O)COc2ccc3ccc4ccccc4c3c2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol?
The InChIKey is IRWPVZBZJYLCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4/c41-31(25-43-33-15-13-29-11-9-27-5-1-3-7-35(27)37(29)21-33)23-39-17-19-40(20-18-39)24-32(42)26-44-34-16-14-30-12-10-28-6-2-4-8-36(28)38(30)22-34/h1-16,21-22,31-32,41-42H,17-20,23-26H2.
What are the key properties of 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol?
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol has a molecular weight of 586.73 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol is sourced from PubChem (CID 4027669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).