1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one

C20H29NO4 — CID 110635748

IUPAC1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one
SMILESCCCCC(=O)N1Cc2cc(OC)c(OC)cc2C2(CCOCC2)C1
InChIInChI=1S/C20H29NO4/c1-4-5-6-19(22)21-13-15-11-17(23-2)18(24-3)12-16(15)20(14-21)7-9-25-10-8-20/h11-12H,4-10,13-14H2,1-3H3
InChIKeyNIUVJJRLQHEZJN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.28
Rot. Bonds5

About 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one

1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one (PubChem CID 110635748) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one
PubChem CID110635748
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one
SMILESCCCCC(=O)N1Cc2cc(OC)c(OC)cc2C2(CCOCC2)C1
InChIInChI=1S/C20H29NO4/c1-4-5-6-19(22)21-13-15-11-17(23-2)18(24-3)12-16(15)20(14-21)7-9-25-10-8-20/h11-12H,4-10,13-14H2,1-3H3
InChIKeyNIUVJJRLQHEZJN-UHFFFAOYSA-N
XLogP3.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carboxylate
CID 110635780
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-morpholin-4-ylethanone
CID 1375870
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)-(2-methoxyphenyl)methanone
CID 110635765
ethyl 2-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)acetate
CID 14595206
N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide
CID 110613928
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one
CID 110426050
3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile
CID 110635764
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-(oxolan-2-yl)methanone
CID 110428590
1-(5-bromo-6-methoxy-1,3-dihydroisoindol-2-yl)hexan-1-one
CID 171058611
3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one
CID 30780574
(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one
CID 7453280
5-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-carbonyl)-1H-pyridin-2-one
CID 110613933

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one?
The IUPAC name of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one (CID 110635748) is 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one?
The canonical SMILES for 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one is CCCCC(=O)N1Cc2cc(OC)c(OC)cc2C2(CCOCC2)C1.
What is the InChIKey of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one?
The InChIKey is NIUVJJRLQHEZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-5-6-19(22)21-13-15-11-17(23-2)18(24-3)12-16(15)20(14-21)7-9-25-10-8-20/h11-12H,4-10,13-14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one?
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one is sourced from PubChem (CID 110635748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).