2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H29N3O3 — CID 172655749

IUPAC2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H29N3O3/c1-30-22-8-4-5-9-23(22)31-24-12-19-15-28(14-18(19)11-21(24)29)25-17(13-26)10-16-6-2-3-7-20(16)27-25/h4-5,8-10,18-19,21,24,29H,2-3,6-7,11-12,14-15H2,1H3/t18-,19+,21+,24+/m0/s1
InChIKeyQUDAFJGMAYVSIZ-YWQGAKJTSA-N
MW419.53 g/mol
LogP3.50
Rot. Bonds4

About 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 172655749) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID172655749
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H29N3O3/c1-30-22-8-4-5-9-23(22)31-24-12-19-15-28(14-18(19)11-21(24)29)25-17(13-26)10-16-6-2-3-7-20(16)27-25/h4-5,8-10,18-19,21,24,29H,2-3,6-7,11-12,14-15H2,1H3/t18-,19+,21+,24+/m0/s1
InChIKeyQUDAFJGMAYVSIZ-YWQGAKJTSA-N
XLogP3.50
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 175642667
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 115559868
(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641623
2-(3,5-dimethylpiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 54944458
2-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62232170
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyridine-3-carboxamide
CID 172666411
2-(3-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940480
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671084
1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721224
2-[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 126934169
2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 155497021
2-[3-(methoxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 64598310

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 172655749) is 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccccc1O[C@@H]1C[C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@@H]2C[C@H]1O.
What is the InChIKey of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QUDAFJGMAYVSIZ-YWQGAKJTSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-22-8-4-5-9-23(22)31-24-12-19-15-28(14-18(19)11-21(24)29)25-17(13-26)10-16-6-2-3-7-20(16)27-25/h4-5,8-10,18-19,21,24,29H,2-3,6-7,11-12,14-15H2,1H3/t18-,19+,21+,24+/m0/s1.
What are the key properties of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 419.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 172655749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).