[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone

C21H31N3O4 — CID 162628082

IUPAC[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)N1CCC(OCc2cccnc2)CC1
InChIInChI=1S/C21H31N3O4/c1-13-18(16-10-23-11-17(16)20(26)19(13)25)21(27)24-7-4-15(5-8-24)28-12-14-3-2-6-22-9-14/h2-3,6,9,13,15-20,23,25-26H,4-5,7-8,10-12H2,1H3/t13-,16+,17+,18+,19+,20+/m1/s1
InChIKeyNZJLFOAVVKULRV-MZGCJMJGSA-N
MW389.50 g/mol
LogP0.41
Rot. Bonds4

About [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone

[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone (PubChem CID 162628082) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
PubChem CID162628082
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)N1CCC(OCc2cccnc2)CC1
InChIInChI=1S/C21H31N3O4/c1-13-18(16-10-23-11-17(16)20(26)19(13)25)21(27)24-7-4-15(5-8-24)28-12-14-3-2-6-22-9-14/h2-3,6,9,13,15-20,23,25-26H,4-5,7-8,10-12H2,1H3/t13-,16+,17+,18+,19+,20+/m1/s1
InChIKeyNZJLFOAVVKULRV-MZGCJMJGSA-N
XLogP0.41
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride
CID 171711806
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630
(3-propan-2-yl-1,2-oxazol-5-yl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70738411
methyl (2R)-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 97192692
(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 91777381
N-[(2S)-2-(dimethylamino)butyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
CID 125447753
(2,3-difluoro-6-methoxyphenyl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70748748
3-[(4-methylcyclohexyl)oxymethyl]pyridine
CID 142207375
3-[[(3R)-pyrrolidin-3-yl]oxymethyl]pyridine;dihydrochloride
CID 66987447
3-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
CID 72908403
[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 90649817
4-(pyridin-3-ylmethoxy)-N-[(2S)-1-thiophen-3-ylpropan-2-yl]piperidine-1-carboxamide
CID 126426003

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone?
The IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone (CID 162628082) is [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone?
The canonical SMILES for [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone is C[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)N1CCC(OCc2cccnc2)CC1.
What is the InChIKey of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone?
The InChIKey is NZJLFOAVVKULRV-MZGCJMJGSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-13-18(16-10-23-11-17(16)20(26)19(13)25)21(27)24-7-4-15(5-8-24)28-12-14-3-2-6-22-9-14/h2-3,6,9,13,15-20,23,25-26H,4-5,7-8,10-12H2,1H3/t13-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone?
[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone has a molecular weight of 389.50 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 162628082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).