(3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C28H34N2O4 — CID 56970862

IUPAC(3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cc(CCN3CCN(CCc4ccc5c(c4)C[C@H](C)OC5=O)CC3)ccc2C(=O)O1
InChIInChI=1S/C28H34N2O4/c1-19-15-23-17-21(3-5-25(23)27(31)33-19)7-9-29-11-13-30(14-12-29)10-8-22-4-6-26-24(18-22)16-20(2)34-28(26)32/h3-6,17-20H,7-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyMKKDFNSMCLDIPP-PMACEKPBSA-N
MW462.59 g/mol
LogP3.29
Rot. Bonds6

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

(3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 56970862) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID56970862
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cc(CCN3CCN(CCc4ccc5c(c4)C[C@H](C)OC5=O)CC3)ccc2C(=O)O1
InChIInChI=1S/C28H34N2O4/c1-19-15-23-17-21(3-5-25(23)27(31)33-19)7-9-29-11-13-30(14-12-29)10-8-22-4-6-26-24(18-22)16-20(2)34-28(26)32/h3-6,17-20H,7-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyMKKDFNSMCLDIPP-PMACEKPBSA-N
XLogP3.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-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 (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 56970862) is (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is C[C@H]1Cc2cc(CCN3CCN(CCc4ccc5c(c4)C[C@H](C)OC5=O)CC3)ccc2C(=O)O1.
What is the InChIKey of (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is MKKDFNSMCLDIPP-PMACEKPBSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19-15-23-17-21(3-5-25(23)27(31)33-19)7-9-29-11-13-30(14-12-29)10-8-22-4-6-26-24(18-22)16-20(2)34-28(26)32/h3-6,17-20H,7-16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
(3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 462.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 56970862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).