(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H30N4O2 — CID 172655812

IUPAC(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCCn3ccnc3)C[C@H]2C[C@H]1N1CCOCC1
InChIInChI=1S/C18H30N4O2/c23-18-11-16-13-21(4-1-3-20-5-2-19-14-20)12-15(16)10-17(18)22-6-8-24-9-7-22/h2,5,14-18,23H,1,3-4,6-13H2/t15-,16+,17-,18-/m1/s1
InChIKeyBCBFALHNGCXKMQ-XMTFNYHQSA-N
MW334.46 g/mol
LogP0.68
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172655812) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172655812
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCCn3ccnc3)C[C@H]2C[C@H]1N1CCOCC1
InChIInChI=1S/C18H30N4O2/c23-18-11-16-13-21(4-1-3-20-5-2-19-14-20)12-15(16)10-17(18)22-6-8-24-9-7-22/h2,5,14-18,23H,1,3-4,6-13H2/t15-,16+,17-,18-/m1/s1
InChIKeyBCBFALHNGCXKMQ-XMTFNYHQSA-N
XLogP0.68
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

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4-[(3R)-1-(2-imidazol-1-ylethyl)piperidin-3-yl]sulfonylmorpholine
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1-(3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-3-imidazol-1-ylpropan-1-one
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1-(3-imidazol-1-ylpropyl)-4-propylpiperazine
CID 174856512
2-(bromomethyl)-4-(3-imidazol-1-ylpropyl)morpholine
CID 81213787
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
4-(3-imidazol-1-ylpropyl)morpholine-3-thiol
CID 173328145
(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991961
(4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682820
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcycloheptyl]-3-imidazol-1-ylpropanamide
CID 110128279
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (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) is (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(CCCn3ccnc3)C[C@H]2C[C@H]1N1CCOCC1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is BCBFALHNGCXKMQ-XMTFNYHQSA-N. The full InChI is InChI=1S/C18H30N4O2/c23-18-11-16-13-21(4-1-3-20-5-2-19-14-20)12-15(16)10-17(18)22-6-8-24-9-7-22/h2,5,14-18,23H,1,3-4,6-13H2/t15-,16+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 334.46 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172655812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).