N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine

C30H35FN4O2S — CID 11706478

IUPACN-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
SMILESC=CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C30H35FN4O2S/c1-5-15-32-20-30-18-22-19-33-35(26-10-8-25(31)9-11-26)28(22)17-24(30)14-16-34(21-30)38(36,37)27-12-6-23(7-13-27)29(2,3)4/h5-13,17,19,32H,1,14-16,18,20-21H2,2-4H3/t30-/m0/s1
InChIKeyQNOZPUFXCQQOPD-PMERELPUSA-N
MW534.70 g/mol
LogP5.11
Rot. Bonds7

About N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine

N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine (PubChem CID 11706478) has the molecular formula C30H35FN4O2S and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
PubChem CID11706478
Molecular FormulaC30H35FN4O2S
Molecular Weight534.70 g/mol
Exact Mass534.25
IUPAC NameN-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
SMILESC=CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C30H35FN4O2S/c1-5-15-32-20-30-18-22-19-33-35(26-10-8-25(31)9-11-26)28(22)17-24(30)14-16-34(21-30)38(36,37)27-12-6-23(7-13-27)29(2,3)4/h5-13,17,19,32H,1,14-16,18,20-21H2,2-4H3/t30-/m0/s1
InChIKeyQNOZPUFXCQQOPD-PMERELPUSA-N
XLogP5.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine (CID 11706478) is N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine is C=CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine?
The InChIKey is QNOZPUFXCQQOPD-PMERELPUSA-N. The full InChI is InChI=1S/C30H35FN4O2S/c1-5-15-32-20-30-18-22-19-33-35(26-10-8-25(31)9-11-26)28(22)17-24(30)14-16-34(21-30)38(36,37)27-12-6-23(7-13-27)29(2,3)4/h5-13,17,19,32H,1,14-16,18,20-21H2,2-4H3/t30-/m0/s1.
What are the key properties of N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine?
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine has a molecular weight of 534.70 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 11706478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).