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

C22H30N2O5 — CID 135095324

IUPAC1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCN3CCCC3=O)CC1)OCC2
InChIInChI=1S/C22H30N2O5/c1-27-18-14-16-6-13-29-22(17(16)15-19(18)28-2)7-11-24(12-8-22)21(26)5-10-23-9-3-4-20(23)25/h14-15H,3-13H2,1-2H3
InChIKeyMHZLARSETABXID-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.11
Rot. Bonds5

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

1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one (PubChem CID 135095324) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
PubChem CID135095324
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCN3CCCC3=O)CC1)OCC2
InChIInChI=1S/C22H30N2O5/c1-27-18-14-16-6-13-29-22(17(16)15-19(18)28-2)7-11-24(12-8-22)21(26)5-10-23-9-3-4-20(23)25/h14-15H,3-13H2,1-2H3
InChIKeyMHZLARSETABXID-UHFFFAOYSA-N
XLogP2.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one (CID 135095324) is 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one is COc1cc2c(cc1OC)C1(CCN(C(=O)CCN3CCCC3=O)CC1)OCC2.
What is the InChIKey of 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is MHZLARSETABXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-27-18-14-16-6-13-29-22(17(16)15-19(18)28-2)7-11-24(12-8-22)21(26)5-10-23-9-3-4-20(23)25/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one?
1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 402.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 135095324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).