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

C19H28N4O2 — CID 172659530

IUPAC1-[(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
SMILESO=C(CCc1cnccn1)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H28N4O2/c24-18-10-15-13-23(19(25)4-3-16-11-20-5-6-21-16)12-14(15)9-17(18)22-7-1-2-8-22/h5-6,11,14-15,17-18,24H,1-4,7-10,12-13H2/t14-,15+,17-,18-/m1/s1
InChIKeyIBOCODXUDDEQPA-CYGHRXIMSA-N
MW344.46 g/mol
LogP1.10
Rot. Bonds4

About 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

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 (PubChem CID 172659530) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID172659530
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(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
SMILESO=C(CCc1cnccn1)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H28N4O2/c24-18-10-15-13-23(19(25)4-3-16-11-20-5-6-21-16)12-14(15)9-17(18)22-7-1-2-8-22/h5-6,11,14-15,17-18,24H,1-4,7-10,12-13H2/t14-,15+,17-,18-/m1/s1
InChIKeyIBOCODXUDDEQPA-CYGHRXIMSA-N
XLogP1.10
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(1R,8S,9S)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 119068614
(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897896
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 72909963
3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 45241198
(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661496
3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135119858
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1cnccn1)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is IBOCODXUDDEQPA-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-18-10-15-13-23(19(25)4-3-16-11-20-5-6-21-16)12-14(15)9-17(18)22-7-1-2-8-22/h5-6,11,14-15,17-18,24H,1-4,7-10,12-13H2/t14-,15+,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 344.46 g/mol, XLogP of 1.10, 4 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-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyrazin-2-ylpropan-1-one is sourced from PubChem (CID 172659530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).