1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile

C25H37N3O3 — CID 175643732

IUPAC1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile
SMILESCOc1cc(CN2C[C@H]3CCCC[C@H]3C2)ccc1OCC(O)CN1CCC(C#N)CC1
InChIInChI=1S/C25H37N3O3/c1-30-25-12-20(14-28-15-21-4-2-3-5-22(21)16-28)6-7-24(25)31-18-23(29)17-27-10-8-19(13-26)9-11-27/h6-7,12,19,21-23,29H,2-5,8-11,14-18H2,1H3/t21-,22+,23?
InChIKeyBNZULRIYYNNKRD-AIZNXBIQSA-N
MW427.59 g/mol
LogP3.29
Rot. Bonds8

About 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile

1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile (PubChem CID 175643732) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile
PubChem CID175643732
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile
SMILESCOc1cc(CN2C[C@H]3CCCC[C@H]3C2)ccc1OCC(O)CN1CCC(C#N)CC1
InChIInChI=1S/C25H37N3O3/c1-30-25-12-20(14-28-15-21-4-2-3-5-22(21)16-28)6-7-24(25)31-18-23(29)17-27-10-8-19(13-26)9-11-27/h6-7,12,19,21-23,29H,2-5,8-11,14-18H2,1H3/t21-,22+,23?
InChIKeyBNZULRIYYNNKRD-AIZNXBIQSA-N
XLogP3.29
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol
CID 175646314
1-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 97276288
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948
1-[3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72869940
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017
1-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352
1-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72853462

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile (CID 175643732) is 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile is COc1cc(CN2C[C@H]3CCCC[C@H]3C2)ccc1OCC(O)CN1CCC(C#N)CC1.
What is the InChIKey of 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile?
The InChIKey is BNZULRIYYNNKRD-AIZNXBIQSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-30-25-12-20(14-28-15-21-4-2-3-5-22(21)16-28)6-7-24(25)31-18-23(29)17-27-10-8-19(13-26)9-11-27/h6-7,12,19,21-23,29H,2-5,8-11,14-18H2,1H3/t21-,22+,23?.
What are the key properties of 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile?
1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile has a molecular weight of 427.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile is sourced from PubChem (CID 175643732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).