N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine

C23H29N5O2S — CID 59534929

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine
SMILESCCCn1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C23H29N5O2S/c1-2-9-27-16-19(14-25-27)18-12-17-5-8-24-15-22(17)23(13-18)26-20-6-10-28(11-7-20)31(29,30)21-3-4-21/h5,8,12-16,20-21,26H,2-4,6-7,9-11H2,1H3
InChIKeyLKGMJBZCYKMXJZ-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.88
Rot. Bonds7

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine (PubChem CID 59534929) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine
PubChem CID59534929
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine
SMILESCCCn1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C23H29N5O2S/c1-2-9-27-16-19(14-25-27)18-12-17-5-8-24-15-22(17)23(13-18)26-20-6-10-28(11-7-20)31(29,30)21-3-4-21/h5,8,12-16,20-21,26H,2-4,6-7,9-11H2,1H3
InChIKeyLKGMJBZCYKMXJZ-UHFFFAOYSA-N
XLogP3.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine (CID 59534929) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine is CCCn1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cn1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
The InChIKey is LKGMJBZCYKMXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-2-9-27-16-19(14-25-27)18-12-17-5-8-24-15-22(17)23(13-18)26-20-6-10-28(11-7-20)31(29,30)21-3-4-21/h5,8,12-16,20-21,26H,2-4,6-7,9-11H2,1H3.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine has a molecular weight of 439.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).