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

C19H29ClN2O4 — CID 154918512

IUPAC4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCCN)CC1)OCC2.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-23-16-12-14-5-11-25-19(15(14)13-17(16)24-2)6-9-21(10-7-19)18(22)4-3-8-20;/h12-13H,3-11,20H2,1-2H3;1H
InChIKeyLWCOMOQXLPFARN-UHFFFAOYSA-N
MW384.90 g/mol
LogP2.25
Rot. Bonds5

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

4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride (PubChem CID 154918512) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
PubChem CID154918512
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCCN)CC1)OCC2.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-23-16-12-14-5-11-25-19(15(14)13-17(16)24-2)6-9-21(10-7-19)18(22)4-3-8-20;/h12-13H,3-11,20H2,1-2H3;1H
InChIKeyLWCOMOQXLPFARN-UHFFFAOYSA-N
XLogP2.25
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
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)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
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-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one
CID 135116900
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6-methyl-3-pyridinyl)methanone
CID 135097369

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride (CID 154918512) is 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride is COc1cc2c(cc1OC)C1(CCN(C(=O)CCCN)CC1)OCC2.Cl.
What is the InChIKey of 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride?
The InChIKey is LWCOMOQXLPFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-23-16-12-14-5-11-25-19(15(14)13-17(16)24-2)6-9-21(10-7-19)18(22)4-3-8-20;/h12-13H,3-11,20H2,1-2H3;1H.
What are the key properties of 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride?
4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride has a molecular weight of 384.90 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 154918512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).