1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one

C20H29NO5 — CID 135100633

IUPAC1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)C(C)(C)OC)CC1)OCC2
InChIInChI=1S/C20H29NO5/c1-19(2,25-5)18(22)21-9-7-20(8-10-21)15-13-17(24-4)16(23-3)12-14(15)6-11-26-20/h12-13H,6-11H2,1-5H3
InChIKeyYEYLKUMBPKFDND-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.52
Rot. Bonds4

About 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one (PubChem CID 135100633) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
PubChem CID135100633
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)C(C)(C)OC)CC1)OCC2
InChIInChI=1S/C20H29NO5/c1-19(2,25-5)18(22)21-9-7-20(8-10-21)15-13-17(24-4)16(23-3)12-14(15)6-11-26-20/h12-13H,6-11H2,1-5H3
InChIKeyYEYLKUMBPKFDND-UHFFFAOYSA-N
XLogP2.52
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one (CID 135100633) is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one is COc1cc2c(cc1OC)C1(CCN(C(=O)C(C)(C)OC)CC1)OCC2.
What is the InChIKey of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one?
The InChIKey is YEYLKUMBPKFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-19(2,25-5)18(22)21-9-7-20(8-10-21)15-13-17(24-4)16(23-3)12-14(15)6-11-26-20/h12-13H,6-11H2,1-5H3.
What are the key properties of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one?
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one has a molecular weight of 363.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 135100633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).