1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride

C22H33ClN2O3 — CID 3059322

IUPAC1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride
SMILESCCN(CC)CCCCN1C(=O)CC2(CCCc3cc(OC)ccc32)C1=O.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-4-23(5-2)13-6-7-14-24-20(25)16-22(21(24)26)12-8-9-17-15-18(27-3)10-11-19(17)22;/h10-11,15H,4-9,12-14,16H2,1-3H3;1H
InChIKeySHPBRHBFMUPVMR-UHFFFAOYSA-N
MW408.97 g/mol
LogP3.57
Rot. Bonds8

About 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride

1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride (PubChem CID 3059322) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride.

Molecular Properties

Compound Name1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride
PubChem CID3059322
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Name1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride
SMILESCCN(CC)CCCCN1C(=O)CC2(CCCc3cc(OC)ccc32)C1=O.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-4-23(5-2)13-6-7-14-24-20(25)16-22(21(24)26)12-8-9-17-15-18(27-3)10-11-19(17)22;/h10-11,15H,4-9,12-14,16H2,1-3H3;1H
InChIKeySHPBRHBFMUPVMR-UHFFFAOYSA-N
XLogP3.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride?
The IUPAC name of 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride (CID 3059322) is 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride.
What is the SMILES notation for 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride?
The canonical SMILES for 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride is CCN(CC)CCCCN1C(=O)CC2(CCCc3cc(OC)ccc32)C1=O.Cl.
What is the InChIKey of 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride?
The InChIKey is SHPBRHBFMUPVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.ClH/c1-4-23(5-2)13-6-7-14-24-20(25)16-22(21(24)26)12-8-9-17-15-18(27-3)10-11-19(17)22;/h10-11,15H,4-9,12-14,16H2,1-3H3;1H.
What are the key properties of 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride?
1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(diethylamino)butyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;hydrochloride is sourced from PubChem (CID 3059322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).