(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H30N4O — CID 172664274

IUPAC(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C19H30N4O/c1-21-6-8-23(9-7-21)18-10-15-12-22(13-16(15)11-19(18)24)14-17-4-2-3-5-20-17/h2-5,15-16,18-19,24H,6-14H2,1H3/t15-,16+,18-,19-/m1/s1
InChIKeyZVORDUBWQHJALR-UKBAYJJMSA-N
MW330.48 g/mol
LogP0.90
Rot. Bonds3

About (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172664274) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172664274
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C19H30N4O/c1-21-6-8-23(9-7-21)18-10-15-12-22(13-16(15)11-19(18)24)14-17-4-2-3-5-20-17/h2-5,15-16,18-19,24H,6-14H2,1H3/t15-,16+,18-,19-/m1/s1
InChIKeyZVORDUBWQHJALR-UKBAYJJMSA-N
XLogP0.90
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660698
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129458176
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673916
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
5-cyclopropyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185554
(3aR,6aS)-2-(2-methoxyethyl)-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452990
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645795
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone
CID 172658488
(3aR,6aS)-N,N-dimethyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 97376937
(3R)-3-(4-methylpiperazin-1-yl)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372136

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172664274) is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CN1CCN([C@@H]2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C[C@H]2O)CC1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ZVORDUBWQHJALR-UKBAYJJMSA-N. The full InChI is InChI=1S/C19H30N4O/c1-21-6-8-23(9-7-21)18-10-15-12-22(13-16(15)11-19(18)24)14-17-4-2-3-5-20-17/h2-5,15-16,18-19,24H,6-14H2,1H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 330.48 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172664274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).