N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine

C33H44FN5O2S — CID 67096848

IUPACN'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C33H44FN5O2S/c1-32(2,3)26-8-14-30(15-9-26)42(40,41)38-19-16-27-20-31-25(22-35-39(31)29-12-10-28(34)11-13-29)21-33(27,24-38)23-37(6)18-7-17-36(4)5/h8-15,20,22H,7,16-19,21,23-24H2,1-6H3
InChIKeyTXHKMUWCSSNDIX-UHFFFAOYSA-N
MW593.81 g/mol
LogP5.21
Rot. Bonds9

About N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 67096848) has the molecular formula C33H44FN5O2S and a molecular weight of 593.81 g/mol. Its IUPAC name is N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID67096848
Molecular FormulaC33H44FN5O2S
Molecular Weight593.81 g/mol
Exact Mass593.32
IUPAC NameN'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C33H44FN5O2S/c1-32(2,3)26-8-14-30(15-9-26)42(40,41)38-19-16-27-20-31-25(22-35-39(31)29-12-10-28(34)11-13-29)21-33(27,24-38)23-37(6)18-7-17-36(4)5/h8-15,20,22H,7,16-19,21,23-24H2,1-6H3
InChIKeyTXHKMUWCSSNDIX-UHFFFAOYSA-N
XLogP5.21
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 67096848) is N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is TXHKMUWCSSNDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O2S/c1-32(2,3)26-8-14-30(15-9-26)42(40,41)38-19-16-27-20-31-25(22-35-39(31)29-12-10-28(34)11-13-29)21-33(27,24-38)23-37(6)18-7-17-36(4)5/h8-15,20,22H,7,16-19,21,23-24H2,1-6H3.
What are the key properties of N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 593.81 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 67096848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).