(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H31N3O5 — CID 51577256

IUPAC(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)c1
InChIInChI=1S/C24H31N3O5/c1-31-18-7-8-21(32-2)17(15-18)16-25-11-13-26(14-12-25)22(28)9-10-27-23(29)19-5-3-4-6-20(19)24(27)30/h3-4,7-8,15,19-20H,5-6,9-14,16H2,1-2H3/t19-,20-/m1/s1
InChIKeyNTCKDMKOVFGFEX-WOJBJXKFSA-N
MW441.53 g/mol
LogP1.69
Rot. Bonds7

About (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51577256) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51577256
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)c1
InChIInChI=1S/C24H31N3O5/c1-31-18-7-8-21(32-2)17(15-18)16-25-11-13-26(14-12-25)22(28)9-10-27-23(29)19-5-3-4-6-20(19)24(27)30/h3-4,7-8,15,19-20H,5-6,9-14,16H2,1-2H3/t19-,20-/m1/s1
InChIKeyNTCKDMKOVFGFEX-WOJBJXKFSA-N
XLogP1.69
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9372112
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 37350399
2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 37350811
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9330687
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 51144911
1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 4791187
1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 31559483
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
1-[4-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55853822
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51577256) is (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(OC)c(CN2CCN(C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)c1.
What is the InChIKey of (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NTCKDMKOVFGFEX-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-31-18-7-8-21(32-2)17(15-18)16-25-11-13-26(14-12-25)22(28)9-10-27-23(29)19-5-3-4-6-20(19)24(27)30/h3-4,7-8,15,19-20H,5-6,9-14,16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 441.53 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51577256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).