(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H24N4O2 — CID 9280439

IUPAC(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H24N4O2/c23-17-15-3-1-2-4-16(15)18(24)22(17)13-20-9-11-21(12-10-20)14-5-7-19-8-6-14/h5-8,15-16H,1-4,9-13H2/t15-,16+
InChIKeyNQKYRQIVGDVQRS-IYBDPMFKSA-N
MW328.42 g/mol
LogP1.34
Rot. Bonds3

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

(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 9280439) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID9280439
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H24N4O2/c23-17-15-3-1-2-4-16(15)18(24)22(17)13-20-9-11-21(12-10-20)14-5-7-19-8-6-14/h5-8,15-16H,1-4,9-13H2/t15-,16+
InChIKeyNQKYRQIVGDVQRS-IYBDPMFKSA-N
XLogP1.34
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 9280439) is (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(c2ccncc2)CC1.
What is the InChIKey of (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is NQKYRQIVGDVQRS-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H24N4O2/c23-17-15-3-1-2-4-16(15)18(24)22(17)13-20-9-11-21(12-10-20)14-5-7-19-8-6-14/h5-8,15-16H,1-4,9-13H2/t15-,16+.
What are the key properties of (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 328.42 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 9280439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).