1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione

C21H25N3O6 — CID 163310099

IUPAC1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC1)OCC2
InChIInChI=1S/C21H25N3O6/c1-28-16-11-14-4-10-30-21(15(14)12-17(16)29-2)5-8-23(9-6-21)19(26)13-24-7-3-18(25)22-20(24)27/h3,7,11-12H,4-6,8-10,13H2,1-2H3,(H,22,25,27)
InChIKeyZAMOBRAOLWQLLX-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.64
Rot. Bonds4

About 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione

1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 163310099) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID163310099
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC1)OCC2
InChIInChI=1S/C21H25N3O6/c1-28-16-11-14-4-10-30-21(15(14)12-17(16)29-2)5-8-23(9-6-21)19(26)13-24-7-3-18(25)22-20(24)27/h3,7,11-12H,4-6,8-10,13H2,1-2H3,(H,22,25,27)
InChIKeyZAMOBRAOLWQLLX-UHFFFAOYSA-N
XLogP0.64
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione (CID 163310099) is 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione is COc1cc2c(cc1OC)C1(CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC1)OCC2.
What is the InChIKey of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is ZAMOBRAOLWQLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-16-11-14-4-10-30-21(15(14)12-17(16)29-2)5-8-23(9-6-21)19(26)13-24-7-3-18(25)22-20(24)27/h3,7,11-12H,4-6,8-10,13H2,1-2H3,(H,22,25,27).
What are the key properties of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 415.45 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 163310099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).