1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one

C22H33N3O3 — CID 172667022

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
SMILESO=C(CCCCc1cccnc1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H33N3O3/c26-21-13-19-16-25(15-18(19)12-20(21)24-8-10-28-11-9-24)22(27)6-2-1-4-17-5-3-7-23-14-17/h3,5,7,14,18-21,26H,1-2,4,6,8-13,15-16H2/t18-,19+,20-,21-/m1/s1
InChIKeyCDLSBQMGWQRDPI-PLACYPQZSA-N
MW387.52 g/mol
LogP1.72
Rot. Bonds6

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one (PubChem CID 172667022) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 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]-5-pyridin-3-ylpentan-1-one.

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]-5-pyridin-3-ylpentan-1-one
PubChem CID172667022
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
SMILESO=C(CCCCc1cccnc1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H33N3O3/c26-21-13-19-16-25(15-18(19)12-20(21)24-8-10-28-11-9-24)22(27)6-2-1-4-17-5-3-7-23-14-17/h3,5,7,14,18-21,26H,1-2,4,6,8-13,15-16H2/t18-,19+,20-,21-/m1/s1
InChIKeyCDLSBQMGWQRDPI-PLACYPQZSA-N
XLogP1.72
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one with MolForge

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
CID 172666459
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172672577
4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138385702
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
CID 172656515
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyrazin-2-ylpropan-1-one
CID 172659530
N-(2-pyridin-3-ylethyl)morpholine-4-carboxamide
CID 110872249
1-[2-(4-bromophenyl)morpholin-4-yl]-4-pyridin-3-ylbutan-1-one
CID 110632312
(1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 171697564
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110611606
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91784644

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]-5-pyridin-3-ylpentan-1-one?
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]-5-pyridin-3-ylpentan-1-one (CID 172667022) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one.
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]-5-pyridin-3-ylpentan-1-one?
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]-5-pyridin-3-ylpentan-1-one is O=C(CCCCc1cccnc1)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]-5-pyridin-3-ylpentan-1-one?
The InChIKey is CDLSBQMGWQRDPI-PLACYPQZSA-N. The full InChI is InChI=1S/C22H33N3O3/c26-21-13-19-16-25(15-18(19)12-20(21)24-8-10-28-11-9-24)22(27)6-2-1-4-17-5-3-7-23-14-17/h3,5,7,14,18-21,26H,1-2,4,6,8-13,15-16H2/t18-,19+,20-,21-/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]-5-pyridin-3-ylpentan-1-one?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one has a molecular weight of 387.52 g/mol, XLogP of 1.72, 6 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]-5-pyridin-3-ylpentan-1-one is sourced from PubChem (CID 172667022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).