3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one

C23H28N2O4 — CID 141374727

IUPAC3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(C2Cc3ccc(N4CCN(C)[C@@H](C)C4)cc3C(=O)O2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-15-14-25(10-9-24(15)2)18-7-5-16-11-21(29-23(26)19(16)13-18)17-6-8-20(27-3)22(12-17)28-4/h5-8,12-13,15,21H,9-11,14H2,1-4H3/t15-,21?/m0/s1
InChIKeyBCYGXWZTLHPVSJ-ZDGMYTEDSA-N
MW396.49 g/mol
LogP3.30
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one

3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one (PubChem CID 141374727) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one
PubChem CID141374727
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(C2Cc3ccc(N4CCN(C)[C@@H](C)C4)cc3C(=O)O2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-15-14-25(10-9-24(15)2)18-7-5-16-11-21(29-23(26)19(16)13-18)17-6-8-20(27-3)22(12-17)28-4/h5-8,12-13,15,21H,9-11,14H2,1-4H3/t15-,21?/m0/s1
InChIKeyBCYGXWZTLHPVSJ-ZDGMYTEDSA-N
XLogP3.30
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one (CID 141374727) is 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one is COc1ccc(C2Cc3ccc(N4CCN(C)[C@@H](C)C4)cc3C(=O)O2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one?
The InChIKey is BCYGXWZTLHPVSJ-ZDGMYTEDSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-14-25(10-9-24(15)2)18-7-5-16-11-21(29-23(26)19(16)13-18)17-6-8-20(27-3)22(12-17)28-4/h5-8,12-13,15,21H,9-11,14H2,1-4H3/t15-,21?/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one?
3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one has a molecular weight of 396.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 141374727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).