[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone

C22H27N3O2 — CID 59285681

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H27N3O2/c26-21(19-14-18(23-24-19)15-10-11-15)25-13-12-22(27,16-6-2-1-3-7-16)17-8-4-5-9-20(17)25/h1-3,6-7,14-15,17,20,27H,4-5,8-13H2,(H,23,24)/t17-,20+,22-/m0/s1
InChIKeyIAOIAVARTIQTEK-WEYGHZABSA-N
MW365.48 g/mol
LogP3.58
Rot. Bonds3

About [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone (PubChem CID 59285681) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
PubChem CID59285681
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H27N3O2/c26-21(19-14-18(23-24-19)15-10-11-15)25-13-12-22(27,16-6-2-1-3-7-16)17-8-4-5-9-20(17)25/h1-3,6-7,14-15,17,20,27H,4-5,8-13H2,(H,23,24)/t17-,20+,22-/m0/s1
InChIKeyIAOIAVARTIQTEK-WEYGHZABSA-N
XLogP3.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone (CID 59285681) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone is O=C(c1cc(C2CC2)[nH]n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
The InChIKey is IAOIAVARTIQTEK-WEYGHZABSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-21(19-14-18(23-24-19)15-10-11-15)25-13-12-22(27,16-6-2-1-3-7-16)17-8-4-5-9-20(17)25/h1-3,6-7,14-15,17,20,27H,4-5,8-13H2,(H,23,24)/t17-,20+,22-/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone has a molecular weight of 365.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 59285681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).