2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol

C33H41FN4O3 — CID 90758694

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol
SMILESCCN1CCN(c2cccc3c(O)n([C@H](CCCNCc4ccc(F)cc4)c4ccc(OC)c(OC)c4)cc23)CC1
InChIInChI=1S/C33H41FN4O3/c1-4-36-17-19-37(20-18-36)30-8-5-7-27-28(30)23-38(33(27)39)29(25-12-15-31(40-2)32(21-25)41-3)9-6-16-35-22-24-10-13-26(34)14-11-24/h5,7-8,10-15,21,23,29,35,39H,4,6,9,16-20,22H2,1-3H3/t29-/m1/s1
InChIKeyRJVLJNBOOKJEGE-GDLZYMKVSA-N
MW560.71 g/mol
LogP5.80
Rot. Bonds12

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol (PubChem CID 90758694) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol
PubChem CID90758694
Molecular FormulaC33H41FN4O3
Molecular Weight560.71 g/mol
Exact Mass560.32
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol
SMILESCCN1CCN(c2cccc3c(O)n([C@H](CCCNCc4ccc(F)cc4)c4ccc(OC)c(OC)c4)cc23)CC1
InChIInChI=1S/C33H41FN4O3/c1-4-36-17-19-37(20-18-36)30-8-5-7-27-28(30)23-38(33(27)39)29(25-12-15-31(40-2)32(21-25)41-3)9-6-16-35-22-24-10-13-26(34)14-11-24/h5,7-8,10-15,21,23,29,35,39H,4,6,9,16-20,22H2,1-3H3/t29-/m1/s1
InChIKeyRJVLJNBOOKJEGE-GDLZYMKVSA-N
XLogP5.80
TPSA62.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol (CID 90758694) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol is CCN1CCN(c2cccc3c(O)n([C@H](CCCNCc4ccc(F)cc4)c4ccc(OC)c(OC)c4)cc23)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
The InChIKey is RJVLJNBOOKJEGE-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-4-36-17-19-37(20-18-36)30-8-5-7-27-28(30)23-38(33(27)39)29(25-12-15-31(40-2)32(21-25)41-3)9-6-16-35-22-24-10-13-26(34)14-11-24/h5,7-8,10-15,21,23,29,35,39H,4,6,9,16-20,22H2,1-3H3/t29-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol has a molecular weight of 560.71 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol is sourced from PubChem (CID 90758694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).