2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione

C19H26N2O3 — CID 70625430

IUPAC2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione
SMILESCN(C)CCCN1C(=O)c2ccccc2C2(CCC(O)CC2)C1=O
InChIInChI=1S/C19H26N2O3/c1-20(2)12-5-13-21-17(23)15-6-3-4-7-16(15)19(18(21)24)10-8-14(22)9-11-19/h3-4,6-7,14,22H,5,8-13H2,1-2H3
InChIKeyVFSQKSRZDUITJA-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.79
Rot. Bonds4

About 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione

2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione (PubChem CID 70625430) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione.

Molecular Properties

Compound Name2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione
PubChem CID70625430
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione
SMILESCN(C)CCCN1C(=O)c2ccccc2C2(CCC(O)CC2)C1=O
InChIInChI=1S/C19H26N2O3/c1-20(2)12-5-13-21-17(23)15-6-3-4-7-16(15)19(18(21)24)10-8-14(22)9-11-19/h3-4,6-7,14,22H,5,8-13H2,1-2H3
InChIKeyVFSQKSRZDUITJA-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
The IUPAC name of 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione (CID 70625430) is 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione.
What is the SMILES notation for 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
The canonical SMILES for 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione is CN(C)CCCN1C(=O)c2ccccc2C2(CCC(O)CC2)C1=O.
What is the InChIKey of 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
The InChIKey is VFSQKSRZDUITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-20(2)12-5-13-21-17(23)15-6-3-4-7-16(15)19(18(21)24)10-8-14(22)9-11-19/h3-4,6-7,14,22H,5,8-13H2,1-2H3.
What are the key properties of 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione has a molecular weight of 330.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-(dimethylamino)propyl]-4-hydroxyspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione is sourced from PubChem (CID 70625430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).