N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide

C22H26ClN3O2 — CID 172655295

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
SMILESO=C(Cc1cccc(Cl)c1)N[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H26ClN3O2/c23-19-5-1-3-15(7-19)8-22(28)25-20-9-17-13-26(14-18(17)10-21(20)27)12-16-4-2-6-24-11-16/h1-7,11,17-18,20-21,27H,8-10,12-14H2,(H,25,28)/t17-,18+,20-,21-/m0/s1
InChIKeyWABGRROFMMJOTB-YHELAOLJSA-N
MW399.92 g/mol
LogP2.67
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide (PubChem CID 172655295) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
PubChem CID172655295
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
SMILESO=C(Cc1cccc(Cl)c1)N[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H26ClN3O2/c23-19-5-1-3-15(7-19)8-22(28)25-20-9-17-13-26(14-18(17)10-21(20)27)12-16-4-2-6-24-11-16/h1-7,11,17-18,20-21,27H,8-10,12-14H2,(H,25,28)/t17-,18+,20-,21-/m0/s1
InChIKeyWABGRROFMMJOTB-YHELAOLJSA-N
XLogP2.67
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis[(3-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 142251657
N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668333
2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid
CID 172657166
(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95502115
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
(1S,3R,4R)-3-[[2-(4-chlorophenyl)acetyl]amino]-4-hydroxy-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide;formic acid
CID 163341831
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
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
N-[3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]pentanamide
CID 166331020
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide (CID 172655295) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide is O=C(Cc1cccc(Cl)c1)N[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide?
The InChIKey is WABGRROFMMJOTB-YHELAOLJSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-19-5-1-3-15(7-19)8-22(28)25-20-9-17-13-26(14-18(17)10-21(20)27)12-16-4-2-6-24-11-16/h1-7,11,17-18,20-21,27H,8-10,12-14H2,(H,25,28)/t17-,18+,20-,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide has a molecular weight of 399.92 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide is sourced from PubChem (CID 172655295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).