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

C18H22BrN3O2S — CID 51632287

IUPAC(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O2S/c19-16-6-5-13(25-16)11-20-7-9-21(10-8-20)12-22-17(23)14-3-1-2-4-15(14)18(22)24/h1-2,5-6,14-15H,3-4,7-12H2/t14-,15-/m1/s1
InChIKeyJABWIWPCTZBFOP-HUUCEWRRSA-N
MW424.36 g/mol
LogP2.54
Rot. Bonds4

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

(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51632287) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51632287
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O2S/c19-16-6-5-13(25-16)11-20-7-9-21(10-8-20)12-22-17(23)14-3-1-2-4-15(14)18(22)24/h1-2,5-6,14-15H,3-4,7-12H2/t14-,15-/m1/s1
InChIKeyJABWIWPCTZBFOP-HUUCEWRRSA-N
XLogP2.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51632287) is (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JABWIWPCTZBFOP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22BrN3O2S/c19-16-6-5-13(25-16)11-20-7-9-21(10-8-20)12-22-17(23)14-3-1-2-4-15(14)18(22)24/h1-2,5-6,14-15H,3-4,7-12H2/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 424.36 g/mol, XLogP of 2.54, 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-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51632287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).