tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

C26H32FN3O3 — CID 86694771

IUPACtert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(COCC2CC2)C1
InChIInChI=1S/C26H32FN3O3/c1-25(2,3)33-24(31)29-11-10-20-12-23-19(13-26(20,16-29)17-32-15-18-4-5-18)14-28-30(23)22-8-6-21(27)7-9-22/h6-9,12,14,18H,4-5,10-11,13,15-17H2,1-3H3/t26-/m1/s1
InChIKeyDUGYKZLVKQCJHR-AREMUKBSSA-N
MW453.56 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 86694771) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
PubChem CID86694771
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Nametert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(COCC2CC2)C1
InChIInChI=1S/C26H32FN3O3/c1-25(2,3)33-24(31)29-11-10-20-12-23-19(13-26(20,16-29)17-32-15-18-4-5-18)14-28-30(23)22-8-6-21(27)7-9-22/h6-9,12,14,18H,4-5,10-11,13,15-17H2,1-3H3/t26-/m1/s1
InChIKeyDUGYKZLVKQCJHR-AREMUKBSSA-N
XLogP5.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 135159883
4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 156867614
(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11591048
2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol
CID 71063596
(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 86669985
(4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 56848920
tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 118092370
cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 66779432
1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779911
CID 163884042
CID 163884042
(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 70645416
7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine
CID 66780493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 86694771) is tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(COCC2CC2)C1.
What is the InChIKey of tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The InChIKey is DUGYKZLVKQCJHR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-25(2,3)33-24(31)29-11-10-20-12-23-19(13-26(20,16-29)17-32-15-18-4-5-18)14-28-30(23)22-8-6-21(27)7-9-22/h6-9,12,14,18H,4-5,10-11,13,15-17H2,1-3H3/t26-/m1/s1.
What are the key properties of tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 86694771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).