(3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

C27H32N2O5 — CID 71557518

IUPAC(3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@H](O)CN2CCN(CCc3ccc4c(c3)C[C@@H](C)OC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C27H32N2O5/c1-17-13-20-14-19(3-4-22(20)27(32)34-17)7-8-28-9-11-29(12-10-28)15-25(30)21-5-6-23-24(18(21)2)16-33-26(23)31/h3-6,14,17,25,30H,7-13,15-16H2,1-2H3/t17-,25-/m1/s1
InChIKeyNBJYJIQNAXZXQI-CRICUBBOSA-N
MW464.56 g/mol
LogP2.66
Rot. Bonds6

About (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

(3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 71557518) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID71557518
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@H](O)CN2CCN(CCc3ccc4c(c3)C[C@@H](C)OC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C27H32N2O5/c1-17-13-20-14-19(3-4-22(20)27(32)34-17)7-8-28-9-11-29(12-10-28)15-25(30)21-5-6-23-24(18(21)2)16-33-26(23)31/h3-6,14,17,25,30H,7-13,15-16H2,1-2H3/t17-,25-/m1/s1
InChIKeyNBJYJIQNAXZXQI-CRICUBBOSA-N
XLogP2.66
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 71557518) is (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is Cc1c([C@H](O)CN2CCN(CCc3ccc4c(c3)C[C@@H](C)OC4=O)CC2)ccc2c1COC2=O.
What is the InChIKey of (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is NBJYJIQNAXZXQI-CRICUBBOSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17-13-20-14-19(3-4-22(20)27(32)34-17)7-8-28-9-11-29(12-10-28)15-25(30)21-5-6-23-24(18(21)2)16-33-26(23)31/h3-6,14,17,25,30H,7-13,15-16H2,1-2H3/t17-,25-/m1/s1.
What are the key properties of (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
(3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 464.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 71557518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).