3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one

C18H26N2O4 — CID 135102999

IUPAC3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCN)CC1)OCC2
InChIInChI=1S/C18H26N2O4/c1-22-15-11-13-4-10-24-18(14(13)12-16(15)23-2)5-8-20(9-6-18)17(21)3-7-19/h11-12H,3-10,19H2,1-2H3
InChIKeySHICXAUTIIOVMI-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.44
Rot. Bonds4

About 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one

3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 135102999) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
PubChem CID135102999
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCN)CC1)OCC2
InChIInChI=1S/C18H26N2O4/c1-22-15-11-13-4-10-24-18(14(13)12-16(15)23-2)5-8-20(9-6-18)17(21)3-7-19/h11-12H,3-10,19H2,1-2H3
InChIKeySHICXAUTIIOVMI-UHFFFAOYSA-N
XLogP1.44
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
CID 154918512
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 135102642
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
CID 135095324
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
CID 135102233
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633
1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 163310099
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one
CID 135116900
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one (CID 135102999) is 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one is COc1cc2c(cc1OC)C1(CCN(C(=O)CCN)CC1)OCC2.
What is the InChIKey of 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is SHICXAUTIIOVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-22-15-11-13-4-10-24-18(14(13)12-16(15)23-2)5-8-20(9-6-18)17(21)3-7-19/h11-12H,3-10,19H2,1-2H3.
What are the key properties of 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 334.42 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 135102999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).