(3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C24H32N2O2 — CID 172664952

IUPAC(3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)c2ccccc12
InChIInChI=1S/C24H32N2O2/c1-17-6-7-18(22-5-3-2-4-21(17)22)14-25-15-19-12-23(24(27)13-20(19)16-25)26-8-10-28-11-9-26/h2-7,19-20,23-24,27H,8-16H2,1H3/t19-,20+,23-,24-/m1/s1
InChIKeyMMNRKPZCLIWPMD-WNXIRNOKSA-N
MW380.53 g/mol
LogP3.05
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172664952) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172664952
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)c2ccccc12
InChIInChI=1S/C24H32N2O2/c1-17-6-7-18(22-5-3-2-4-21(17)22)14-25-15-19-12-23(24(27)13-20(19)16-25)26-8-10-28-11-9-26/h2-7,19-20,23-24,27H,8-16H2,1H3/t19-,20+,23-,24-/m1/s1
InChIKeyMMNRKPZCLIWPMD-WNXIRNOKSA-N
XLogP3.05
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667339
(3S,4S)-4-fluoro-1-[(4-methylnaphthalen-1-yl)methyl]pyrrolidin-3-ol
CID 164626099
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664274
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660698
(1S,5R,6R)-3-[(2-methylnaphthalen-1-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137334834
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid
CID 172913347
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 110126404
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-naphthalen-2-yloxyethanone
CID 172669806
(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172909970
(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655812
(3R,4R)-1-[[2-(difluoromethoxy)phenyl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 133114629
(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 77091091

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172664952) is (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1ccc(CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)c2ccccc12.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is MMNRKPZCLIWPMD-WNXIRNOKSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-17-6-7-18(22-5-3-2-4-21(17)22)14-25-15-19-12-23(24(27)13-20(19)16-25)26-8-10-28-11-9-26/h2-7,19-20,23-24,27H,8-16H2,1H3/t19-,20+,23-,24-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 380.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(4-methylnaphthalen-1-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172664952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).