3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one

C22H26N4O2 — CID 175643050

IUPAC3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)cc2ccccc21
InChIInChI=1S/C22H26N4O2/c1-24-19-6-3-2-5-15(19)9-18(22(24)28)14-25-12-16-10-20(26-8-4-7-23-26)21(27)11-17(16)13-25/h2-9,16-17,20-21,27H,10-14H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyJHRYXGPTYMJUJA-HRQSHJORSA-N
MW378.48 g/mol
LogP2.18
Rot. Bonds3

About 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one

3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one (PubChem CID 175643050) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one
PubChem CID175643050
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)cc2ccccc21
InChIInChI=1S/C22H26N4O2/c1-24-19-6-3-2-5-15(19)9-18(22(24)28)14-25-12-16-10-20(26-8-4-7-23-26)21(27)11-17(16)13-25/h2-9,16-17,20-21,27H,10-14H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyJHRYXGPTYMJUJA-HRQSHJORSA-N
XLogP2.18
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one?
The IUPAC name of 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one (CID 175643050) is 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one?
The canonical SMILES for 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one is Cn1c(=O)c(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)cc2ccccc21.
What is the InChIKey of 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one?
The InChIKey is JHRYXGPTYMJUJA-HRQSHJORSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-24-19-6-3-2-5-15(19)9-18(22(24)28)14-25-12-16-10-20(26-8-4-7-23-26)21(27)11-17(16)13-25/h2-9,16-17,20-21,27H,10-14H2,1H3/t16-,17+,20-,21-/m1/s1.
What are the key properties of 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one?
3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one has a molecular weight of 378.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 175643050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).