(Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid

C39H48N2O7 — CID 70065564

IUPAC(Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid
SMILESCCC1(CCN2CCN(CCCC(c3ccccc3)c3ccccc3)CC2/C(=C/C(=O)O)C(=O)O)OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C39H48N2O7/c1-4-39(33-26-36(47-3)35(46-2)24-30(33)17-23-48-39)18-20-41-22-21-40(27-34(41)32(38(44)45)25-37(42)43)19-11-16-31(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,24-26,31,34H,4,11,16-23,27H2,1-3H3,(H,42,43)(H,44,45)/b32-25-
InChIKeyGYKGNMUGJXDLQO-MKCFTUBBSA-N
MW656.82 g/mol
LogP5.97
Rot. Bonds15

About (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid

(Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid (PubChem CID 70065564) has the molecular formula C39H48N2O7 and a molecular weight of 656.82 g/mol. Its IUPAC name is (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid
PubChem CID70065564
Molecular FormulaC39H48N2O7
Molecular Weight656.82 g/mol
Exact Mass656.35
IUPAC Name(Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid
SMILESCCC1(CCN2CCN(CCCC(c3ccccc3)c3ccccc3)CC2/C(=C/C(=O)O)C(=O)O)OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C39H48N2O7/c1-4-39(33-26-36(47-3)35(46-2)24-30(33)17-23-48-39)18-20-41-22-21-40(27-34(41)32(38(44)45)25-37(42)43)19-11-16-31(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,24-26,31,34H,4,11,16-23,27H2,1-3H3,(H,42,43)(H,44,45)/b32-25-
InChIKeyGYKGNMUGJXDLQO-MKCFTUBBSA-N
XLogP5.97
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid (CID 70065564) is (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid is CCC1(CCN2CCN(CCCC(c3ccccc3)c3ccccc3)CC2/C(=C/C(=O)O)C(=O)O)OCCc2cc(OC)c(OC)cc21.
What is the InChIKey of (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid?
The InChIKey is GYKGNMUGJXDLQO-MKCFTUBBSA-N. The full InChI is InChI=1S/C39H48N2O7/c1-4-39(33-26-36(47-3)35(46-2)24-30(33)17-23-48-39)18-20-41-22-21-40(27-34(41)32(38(44)45)25-37(42)43)19-11-16-31(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,24-26,31,34H,4,11,16-23,27H2,1-3H3,(H,42,43)(H,44,45)/b32-25-.
What are the key properties of (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid?
(Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid has a molecular weight of 656.82 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid is sourced from PubChem (CID 70065564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).