(2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid

C19H26N2O6S — CID 6398920

IUPAC(2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid
SMILESO=C(/C=C1\NC2(CCCC2)Cc2ccccc21)N1CCOCC1.O=S(=O)(O)O
InChIInChI=1S/C19H24N2O2.H2O4S/c22-18(21-9-11-23-12-10-21)13-17-16-6-2-1-5-15(16)14-19(20-17)7-3-4-8-19;1-5(2,3)4/h1-2,5-6,13,20H,3-4,7-12,14H2;(H2,1,2,3,4)/b17-13-;
InChIKeyYVYYGIZGQDKVHB-VSORCOHTSA-N
MW410.49 g/mol
LogP1.69
Rot. Bonds1

About (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid

(2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid (PubChem CID 6398920) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid.

Molecular Properties

Compound Name(2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid
PubChem CID6398920
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name(2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid
SMILESO=C(/C=C1\NC2(CCCC2)Cc2ccccc21)N1CCOCC1.O=S(=O)(O)O
InChIInChI=1S/C19H24N2O2.H2O4S/c22-18(21-9-11-23-12-10-21)13-17-16-6-2-1-5-15(16)14-19(20-17)7-3-4-8-19;1-5(2,3)4/h1-2,5-6,13,20H,3-4,7-12,14H2;(H2,1,2,3,4)/b17-13-;
InChIKeyYVYYGIZGQDKVHB-VSORCOHTSA-N
XLogP1.69
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid?
The IUPAC name of (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid (CID 6398920) is (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid.
What is the SMILES notation for (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid?
The canonical SMILES for (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid is O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)N1CCOCC1.O=S(=O)(O)O.
What is the InChIKey of (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid?
The InChIKey is YVYYGIZGQDKVHB-VSORCOHTSA-N. The full InChI is InChI=1S/C19H24N2O2.H2O4S/c22-18(21-9-11-23-12-10-21)13-17-16-6-2-1-5-15(16)14-19(20-17)7-3-4-8-19;1-5(2,3)4/h1-2,5-6,13,20H,3-4,7-12,14H2;(H2,1,2,3,4)/b17-13-;.
What are the key properties of (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid?
(2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid has a molecular weight of 410.49 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-morpholin-4-yl-2-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylideneethanone;sulfuric acid is sourced from PubChem (CID 6398920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).