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

C22H29N3O3 — CID 9324129

IUPAC(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H29N3O3/c26-21-18-3-1-2-4-19(18)22(27)25(21)15-24-10-8-23(9-11-24)14-16-5-6-20-17(13-16)7-12-28-20/h5-6,13,18-19H,1-4,7-12,14-15H2/t18-,19-/m1/s1
InChIKeyITVSXWNVNBGCGI-RTBURBONSA-N
MW383.49 g/mol
LogP1.87
Rot. Bonds4

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

(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 9324129) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID9324129
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H29N3O3/c26-21-18-3-1-2-4-19(18)22(27)25(21)15-24-10-8-23(9-11-24)14-16-5-6-20-17(13-16)7-12-28-20/h5-6,13,18-19H,1-4,7-12,14-15H2/t18-,19-/m1/s1
InChIKeyITVSXWNVNBGCGI-RTBURBONSA-N
XLogP1.87
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-benzyl-3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 30738722
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethanone
CID 30638446
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
2-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46613288
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 94017263
2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)piperazin-1-yl]ethanamine
CID 98019620
3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17438700
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
N-cyclopentyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30627398
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 45479147

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 9324129) is (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ITVSXWNVNBGCGI-RTBURBONSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-21-18-3-1-2-4-19(18)22(27)25(21)15-24-10-8-23(9-11-24)14-16-5-6-20-17(13-16)7-12-28-20/h5-6,13,18-19H,1-4,7-12,14-15H2/t18-,19-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 383.49 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 9324129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).