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

C24H30N2O4 — CID 172669806

IUPAC1-[(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
SMILESO=C(COc1ccc2ccccc2c1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C24H30N2O4/c27-23-13-20-15-26(14-19(20)12-22(23)25-7-9-29-10-8-25)24(28)16-30-21-6-5-17-3-1-2-4-18(17)11-21/h1-6,11,19-20,22-23,27H,7-10,12-16H2/t19-,20+,22-,23-/m1/s1
InChIKeyZJPMHJJOYXFRDF-IRMYBRCSSA-N
MW410.51 g/mol
LogP2.15
Rot. Bonds4

About 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

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 (PubChem CID 172669806) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID172669806
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[(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
SMILESO=C(COc1ccc2ccccc2c1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C24H30N2O4/c27-23-13-20-15-26(14-19(20)12-22(23)25-7-9-29-10-8-25)24(28)16-30-21-6-5-17-3-1-2-4-18(17)11-21/h1-6,11,19-20,22-23,27H,7-10,12-16H2/t19-,20+,22-,23-/m1/s1
InChIKeyZJPMHJJOYXFRDF-IRMYBRCSSA-N
XLogP2.15
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1148106
1-[4-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 6970802
2-naphthalen-2-yloxy-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone
CID 131703658
1-[4-(2-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 4159290
1-[4-[(1S,2R)-2-methylcyclohexyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 7354673
1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone
CID 110164616
1-[1-(2-naphthalen-2-yloxyacetyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153963
1-[4-(azepan-1-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1333542
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-yloxyethanone
CID 90510476
2-[1-(2-naphthalen-2-yloxyacetyl)piperidin-4-yl]acetic acid
CID 119178087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccc2ccccc2c1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is ZJPMHJJOYXFRDF-IRMYBRCSSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-23-13-20-15-26(14-19(20)12-22(23)25-7-9-29-10-8-25)24(28)16-30-21-6-5-17-3-1-2-4-18(17)11-21/h1-6,11,19-20,22-23,27H,7-10,12-16H2/t19-,20+,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.51 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).