1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]

C21H31NO5 — CID 163309707

IUPAC1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(CC3COCCOC3)CC1)OCC2
InChIInChI=1S/C21H31NO5/c1-23-19-11-17-3-8-27-21(18(17)12-20(19)24-2)4-6-22(7-5-21)13-16-14-25-9-10-26-15-16/h11-12,16H,3-10,13-15H2,1-2H3
InChIKeyODZADTJYFLXQNP-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.23
Rot. Bonds4

About 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]

1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 163309707) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID163309707
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(CC3COCCOC3)CC1)OCC2
InChIInChI=1S/C21H31NO5/c1-23-19-11-17-3-8-27-21(18(17)12-20(19)24-2)4-6-22(7-5-21)13-16-14-25-9-10-26-15-16/h11-12,16H,3-10,13-15H2,1-2H3
InChIKeyODZADTJYFLXQNP-UHFFFAOYSA-N
XLogP2.23
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] with MolForge

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Related Compounds

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163319343
1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163312225
6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 21423163
6,7-dimethoxy-1'-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163308080
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 135102642
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
5-[(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 163312018
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
CID 154918512
1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135120707

Frequently Asked Questions

What is the IUPAC name of 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 163309707) is 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is COc1cc2c(cc1OC)C1(CCN(CC3COCCOC3)CC1)OCC2.
What is the InChIKey of 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is ODZADTJYFLXQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-23-19-11-17-3-8-27-21(18(17)12-20(19)24-2)4-6-22(7-5-21)13-16-14-25-9-10-26-15-16/h11-12,16H,3-10,13-15H2,1-2H3.
What are the key properties of 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 377.48 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,4-dioxepan-6-ylmethyl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 163309707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).