(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H31N3O4 — CID 9171344

IUPAC(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(OCCN2CCN(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C22H31N3O4/c1-28-17-6-8-18(9-7-17)29-15-14-23-10-12-24(13-11-23)16-25-21(26)19-4-2-3-5-20(19)22(25)27/h6-9,19-20H,2-5,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyHDTRNDIZNZTGBA-WOJBJXKFSA-N
MW401.51 g/mol
LogP1.82
Rot. Bonds7

About (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 9171344) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID9171344
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(OCCN2CCN(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C22H31N3O4/c1-28-17-6-8-18(9-7-17)29-15-14-23-10-12-24(13-11-23)16-25-21(26)19-4-2-3-5-20(19)22(25)27/h6-9,19-20H,2-5,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyHDTRNDIZNZTGBA-WOJBJXKFSA-N
XLogP1.82
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 9171344) is (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(OCCN2CCN(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1.
What is the InChIKey of (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HDTRNDIZNZTGBA-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-28-17-6-8-18(9-7-17)29-15-14-23-10-12-24(13-11-23)16-25-21(26)19-4-2-3-5-20(19)22(25)27/h6-9,19-20H,2-5,10-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 401.51 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 9171344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).