(3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

C23H26N2O2 — CID 44818781

IUPAC(3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESCN(CCCN1C(=O)[C@H]2Cc3ccccc3C[C@H]2C1=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O2/c1-24(16-17-8-3-2-4-9-17)12-7-13-25-22(26)20-14-18-10-5-6-11-19(18)15-21(20)23(25)27/h2-6,8-11,20-21H,7,12-16H2,1H3/t20-,21+
InChIKeyHOOWQEMJDMUKSY-OYRHEFFESA-N
MW362.47 g/mol
LogP2.91
Rot. Bonds6

About (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

(3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (PubChem CID 44818781) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
PubChem CID44818781
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESCN(CCCN1C(=O)[C@H]2Cc3ccccc3C[C@H]2C1=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O2/c1-24(16-17-8-3-2-4-9-17)12-7-13-25-22(26)20-14-18-10-5-6-11-19(18)15-21(20)23(25)27/h2-6,8-11,20-21H,7,12-16H2,1H3/t20-,21+
InChIKeyHOOWQEMJDMUKSY-OYRHEFFESA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The IUPAC name of (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (CID 44818781) is (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.
What is the SMILES notation for (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The canonical SMILES for (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is CN(CCCN1C(=O)[C@H]2Cc3ccccc3C[C@H]2C1=O)Cc1ccccc1.
What is the InChIKey of (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The InChIKey is HOOWQEMJDMUKSY-OYRHEFFESA-N. The full InChI is InChI=1S/C23H26N2O2/c1-24(16-17-8-3-2-4-9-17)12-7-13-25-22(26)20-14-18-10-5-6-11-19(18)15-21(20)23(25)27/h2-6,8-11,20-21H,7,12-16H2,1H3/t20-,21+.
What are the key properties of (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
(3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione has a molecular weight of 362.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 44818781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).