(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H27N3O4 — CID 9372112

IUPAC(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-29-17-6-4-5-16(15-17)23-11-13-24(14-12-23)20(26)9-10-25-21(27)18-7-2-3-8-19(18)22(25)28/h2-6,15,18-19H,7-14H2,1H3/t18-,19+
InChIKeyYCCDVZPLICUIIE-KDURUIRLSA-N
MW397.48 g/mol
LogP1.69
Rot. Bonds5

About (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9372112) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9372112
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-29-17-6-4-5-16(15-17)23-11-13-24(14-12-23)20(26)9-10-25-21(27)18-7-2-3-8-19(18)22(25)28/h2-6,15,18-19H,7-14H2,1H3/t18-,19+
InChIKeyYCCDVZPLICUIIE-KDURUIRLSA-N
XLogP1.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98521237
(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51577256
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6463467
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92543665
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)butanamide
CID 6462021
3-(3-chloro-4-methylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 38601321
6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341138
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9372112) is (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1.
What is the InChIKey of (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YCCDVZPLICUIIE-KDURUIRLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-29-17-6-4-5-16(15-17)23-11-13-24(14-12-23)20(26)9-10-25-21(27)18-7-2-3-8-19(18)22(25)28/h2-6,15,18-19H,7-14H2,1H3/t18-,19+.
What are the key properties of (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 397.48 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9372112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).