(3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H25N3O2 — CID 3056763

IUPAC(3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1CCN(CCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C16H25N3O2/c1-17-9-11-18(12-10-17)7-4-8-19-15(20)13-5-2-3-6-14(13)16(19)21/h2-3,13-14H,4-12H2,1H3/t13-,14+
InChIKeyZFIREMHOBYNSBB-OKILXGFUSA-N
MW291.40 g/mol
LogP0.58
Rot. Bonds4

About (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3056763) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3056763
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1CCN(CCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C16H25N3O2/c1-17-9-11-18(12-10-17)7-4-8-19-15(20)13-5-2-3-6-14(13)16(19)21/h2-3,13-14H,4-12H2,1H3/t13-,14+
InChIKeyZFIREMHOBYNSBB-OKILXGFUSA-N
XLogP0.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3056763) is (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1CCN(CCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZFIREMHOBYNSBB-OKILXGFUSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-17-9-11-18(12-10-17)7-4-8-19-15(20)13-5-2-3-6-14(13)16(19)21/h2-3,13-14H,4-12H2,1H3/t13-,14+.
What are the key properties of (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 291.40 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3056763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).