[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

C22H32N2O4 — CID 135112535

IUPAC[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOCCN1CCC(C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)C1
InChIInChI=1S/C22H32N2O4/c1-26-14-12-23-9-5-18(16-23)21(25)24-10-7-22(8-11-24)20-4-3-19(27-2)15-17(20)6-13-28-22/h3-4,15,18H,5-14,16H2,1-2H3
InChIKeyLRKRGQMRQWQBIZ-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.05
Rot. Bonds5

About [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (PubChem CID 135112535) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
PubChem CID135112535
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOCCN1CCC(C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)C1
InChIInChI=1S/C22H32N2O4/c1-26-14-12-23-9-5-18(16-23)21(25)24-10-7-22(8-11-24)20-4-3-19(27-2)15-17(20)6-13-28-22/h3-4,15,18H,5-14,16H2,1-2H3
InChIKeyLRKRGQMRQWQBIZ-UHFFFAOYSA-N
XLogP2.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
CID 163310104
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 163316805
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163315370
2,5-dihydro-1H-pyrrol-2-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135092411
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924
[1-(2-methoxyethyl)pyrrolidin-3-yl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162638166
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 74236646
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (CID 135112535) is [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is COCCN1CCC(C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)C1.
What is the InChIKey of [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The InChIKey is LRKRGQMRQWQBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-26-14-12-23-9-5-18(16-23)21(25)24-10-7-22(8-11-24)20-4-3-19(27-2)15-17(20)6-13-28-22/h3-4,15,18H,5-14,16H2,1-2H3.
What are the key properties of [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone has a molecular weight of 388.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 135112535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).