7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one

C23H25N3O3 — CID 143187916

IUPAC7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one
SMILESCN1CCN(CC#Cc2cc(O)c3c(c2)CN(Cc2ccc(O)cc2)C3=O)CC1
InChIInChI=1S/C23H25N3O3/c1-24-9-11-25(12-10-24)8-2-3-18-13-19-16-26(23(29)22(19)21(28)14-18)15-17-4-6-20(27)7-5-17/h4-7,13-14,27-28H,8-12,15-16H2,1H3
InChIKeyCBMGJNWPFRBRIV-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.85
Rot. Bonds3

About 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one

7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one (PubChem CID 143187916) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one
PubChem CID143187916
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one
SMILESCN1CCN(CC#Cc2cc(O)c3c(c2)CN(Cc2ccc(O)cc2)C3=O)CC1
InChIInChI=1S/C23H25N3O3/c1-24-9-11-25(12-10-24)8-2-3-18-13-19-16-26(23(29)22(19)21(28)14-18)15-17-4-6-20(27)7-5-17/h4-7,13-14,27-28H,8-12,15-16H2,1H3
InChIKeyCBMGJNWPFRBRIV-UHFFFAOYSA-N
XLogP1.85
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one?
The IUPAC name of 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one (CID 143187916) is 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one?
The canonical SMILES for 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one is CN1CCN(CC#Cc2cc(O)c3c(c2)CN(Cc2ccc(O)cc2)C3=O)CC1.
What is the InChIKey of 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one?
The InChIKey is CBMGJNWPFRBRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-24-9-11-25(12-10-24)8-2-3-18-13-19-16-26(23(29)22(19)21(28)14-18)15-17-4-6-20(27)7-5-17/h4-7,13-14,27-28H,8-12,15-16H2,1H3.
What are the key properties of 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one?
7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one has a molecular weight of 391.47 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one is sourced from PubChem (CID 143187916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).