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

C21H29N3O2 — CID 9171115

IUPAC(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1
InChIInChI=1S/C21H29N3O2/c1-16-6-2-3-7-17(16)14-22-10-12-23(13-11-22)15-24-20(25)18-8-4-5-9-19(18)21(24)26/h2-3,6-7,18-19H,4-5,8-15H2,1H3/t18-,19-/m1/s1
InChIKeyRHPTWVVVDFTTQB-RTBURBONSA-N
MW355.48 g/mol
LogP2.25
Rot. Bonds4

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

(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 9171115) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID9171115
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1
InChIInChI=1S/C21H29N3O2/c1-16-6-2-3-7-17(16)14-22-10-12-23(13-11-22)15-24-20(25)18-8-4-5-9-19(18)21(24)26/h2-3,6-7,18-19H,4-5,8-15H2,1H3/t18-,19-/m1/s1
InChIKeyRHPTWVVVDFTTQB-RTBURBONSA-N
XLogP2.25
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92764794
1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 31131755
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9330643
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9244826
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9279439
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9171044
4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 35943804
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114332817
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9280439

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 9171115) is (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]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-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccccc1CN1CCN(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RHPTWVVVDFTTQB-RTBURBONSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16-6-2-3-7-17(16)14-22-10-12-23(13-11-22)15-24-20(25)18-8-4-5-9-19(18)21(24)26/h2-3,6-7,18-19H,4-5,8-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 355.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 9171115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).