(3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione

C19H30N2O2 — CID 744587

IUPAC(3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCN(C)CCCN1C(=O)[C@H]2CC3=C(C[C@@H]2C1=O)C(C)(C)CCC3
InChIInChI=1S/C19H30N2O2/c1-19(2)8-5-7-13-11-14-15(12-16(13)19)18(23)21(17(14)22)10-6-9-20(3)4/h14-15H,5-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyDTTYFBUJAORCHB-GJZGRUSLSA-N
MW318.46 g/mol
LogP2.84
Rot. Bonds4

About (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione

(3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione (PubChem CID 744587) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
PubChem CID744587
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCN(C)CCCN1C(=O)[C@H]2CC3=C(C[C@@H]2C1=O)C(C)(C)CCC3
InChIInChI=1S/C19H30N2O2/c1-19(2)8-5-7-13-11-14-15(12-16(13)19)18(23)21(17(14)22)10-6-9-20(3)4/h14-15H,5-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyDTTYFBUJAORCHB-GJZGRUSLSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The IUPAC name of (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione (CID 744587) is (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione.
What is the SMILES notation for (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The canonical SMILES for (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione is CN(C)CCCN1C(=O)[C@H]2CC3=C(C[C@@H]2C1=O)C(C)(C)CCC3.
What is the InChIKey of (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The InChIKey is DTTYFBUJAORCHB-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2)8-5-7-13-11-14-15(12-16(13)19)18(23)21(17(14)22)10-6-9-20(3)4/h14-15H,5-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
(3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione has a molecular weight of 318.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 744587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).