3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile

C23H24N2O4 — CID 110635764

IUPAC3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile
SMILESCOc1cc2c(cc1OC)C1(CCOCC1)CN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C23H24N2O4/c1-27-20-11-18-14-25(22(26)17-5-3-4-16(10-17)13-24)15-23(6-8-29-9-7-23)19(18)12-21(20)28-2/h3-5,10-12H,6-9,14-15H2,1-2H3
InChIKeyNRELTLBUSONKAT-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.28
Rot. Bonds3

About 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile

3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile (PubChem CID 110635764) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile
PubChem CID110635764
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile
SMILESCOc1cc2c(cc1OC)C1(CCOCC1)CN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C23H24N2O4/c1-27-20-11-18-14-25(22(26)17-5-3-4-16(10-17)13-24)15-23(6-8-29-9-7-23)19(18)12-21(20)28-2/h3-5,10-12H,6-9,14-15H2,1-2H3
InChIKeyNRELTLBUSONKAT-UHFFFAOYSA-N
XLogP3.28
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile
CID 110635813
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)-(2-methoxyphenyl)methanone
CID 110635765
ethyl 6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carboxylate
CID 110635780
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one
CID 110635748
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-morpholin-4-ylethanone
CID 1375870
5-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-carbonyl)-1H-pyridin-2-one
CID 110613933
ethyl 2-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)acetate
CID 14595206
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108740098
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-(oxolan-2-yl)methanone
CID 110428590

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile?
The IUPAC name of 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile (CID 110635764) is 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile.
What is the SMILES notation for 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile?
The canonical SMILES for 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile is COc1cc2c(cc1OC)C1(CCOCC1)CN(C(=O)c1cccc(C#N)c1)C2.
What is the InChIKey of 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile?
The InChIKey is NRELTLBUSONKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-27-20-11-18-14-25(22(26)17-5-3-4-16(10-17)13-24)15-23(6-8-29-9-7-23)19(18)12-21(20)28-2/h3-5,10-12H,6-9,14-15H2,1-2H3.
What are the key properties of 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile?
3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile has a molecular weight of 392.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile is sourced from PubChem (CID 110635764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).