(2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone

C26H32N2O4 — CID 146041211

IUPAC(2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCC[C@@H]1COc1ccc2c(c1)CCOC21CCNCC1
InChIInChI=1S/C26H32N2O4/c1-30-24-7-3-2-6-22(24)25(29)28-15-4-5-20(28)18-31-21-8-9-23-19(17-21)10-16-32-26(23)11-13-27-14-12-26/h2-3,6-9,17,20,27H,4-5,10-16,18H2,1H3/t20-/m1/s1
InChIKeyCSJLMFADTHJCRT-HXUWFJFHSA-N
MW436.55 g/mol
LogP3.53
Rot. Bonds5

About (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone

(2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 146041211) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone
PubChem CID146041211
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCC[C@@H]1COc1ccc2c(c1)CCOC21CCNCC1
InChIInChI=1S/C26H32N2O4/c1-30-24-7-3-2-6-22(24)25(29)28-15-4-5-20(28)18-31-21-8-9-23-19(17-21)10-16-32-26(23)11-13-27-14-12-26/h2-3,6-9,17,20,27H,4-5,10-16,18H2,1H3/t20-/m1/s1
InChIKeyCSJLMFADTHJCRT-HXUWFJFHSA-N
XLogP3.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900623
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 84580768
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 21423163
[2-(2-aminoethyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 63755191
6-[(2-methyl-1,3-oxazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 146041352
[4-[[1-(4-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 163339902
5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione
CID 135119938

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone (CID 146041211) is (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone is COc1ccccc1C(=O)N1CCC[C@@H]1COc1ccc2c(c1)CCOC21CCNCC1.
What is the InChIKey of (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CSJLMFADTHJCRT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-30-24-7-3-2-6-22(24)25(29)28-15-4-5-20(28)18-31-21-8-9-23-19(17-21)10-16-32-26(23)11-13-27-14-12-26/h2-3,6-9,17,20,27H,4-5,10-16,18H2,1H3/t20-/m1/s1.
What are the key properties of (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone?
(2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 436.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[(2R)-2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yloxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 146041211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).