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

C25H27N5O2S — CID 70936331

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine
SMILESCn1ncc2ccc(-c3cc(NC4CCN(S(=O)(=O)C5CC5)CC4)c4cnccc4c3)cc21
InChIInChI=1S/C25H27N5O2S/c1-29-25-14-17(2-3-19(25)15-27-29)20-12-18-6-9-26-16-23(18)24(13-20)28-21-7-10-30(11-8-21)33(31,32)22-4-5-22/h2-3,6,9,12-16,21-22,28H,4-5,7-8,10-11H2,1H3
InChIKeyYUIRQBKZRXBUJF-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.16
Rot. Bonds5

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

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine (PubChem CID 70936331) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine
PubChem CID70936331
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine
SMILESCn1ncc2ccc(-c3cc(NC4CCN(S(=O)(=O)C5CC5)CC4)c4cnccc4c3)cc21
InChIInChI=1S/C25H27N5O2S/c1-29-25-14-17(2-3-19(25)15-27-29)20-12-18-6-9-26-16-23(18)24(13-20)28-21-7-10-30(11-8-21)33(31,32)22-4-5-22/h2-3,6,9,12-16,21-22,28H,4-5,7-8,10-11H2,1H3
InChIKeyYUIRQBKZRXBUJF-UHFFFAOYSA-N
XLogP4.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.16
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-methylindazol-6-yl)isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine (CID 70936331) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine is Cn1ncc2ccc(-c3cc(NC4CCN(S(=O)(=O)C5CC5)CC4)c4cnccc4c3)cc21.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine?
The InChIKey is YUIRQBKZRXBUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-29-25-14-17(2-3-19(25)15-27-29)20-12-18-6-9-26-16-23(18)24(13-20)28-21-7-10-30(11-8-21)33(31,32)22-4-5-22/h2-3,6,9,12-16,21-22,28H,4-5,7-8,10-11H2,1H3.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-methylindazol-6-yl)isoquinolin-8-amine has a molecular weight of 461.59 g/mol, XLogP of 4.16, 5 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-methylindazol-6-yl)isoquinolin-8-amine is sourced from PubChem (CID 70936331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).