[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol

C24H27N3O3S — CID 59535235

IUPAC[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3cccc(CO)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H27N3O3S/c28-16-17-2-1-3-18(12-17)20-13-19-6-9-25-15-23(19)24(14-20)26-21-7-10-27(11-8-21)31(29,30)22-4-5-22/h1-3,6,9,12-15,21-22,26,28H,4-5,7-8,10-11,16H2
InChIKeyFJQWIMWGZPFZRW-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.76
Rot. Bonds6

About [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol

[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol (PubChem CID 59535235) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol
PubChem CID59535235
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3cccc(CO)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H27N3O3S/c28-16-17-2-1-3-18(12-17)20-13-19-6-9-25-15-23(19)24(14-20)26-21-7-10-27(11-8-21)31(29,30)22-4-5-22/h1-3,6,9,12-15,21-22,26,28H,4-5,7-8,10-11,16H2
InChIKeyFJQWIMWGZPFZRW-UHFFFAOYSA-N
XLogP3.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
The IUPAC name of [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol (CID 59535235) is [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol.
What is the SMILES notation for [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
The canonical SMILES for [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol is O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3cccc(CO)c3)cc3ccncc23)CC1.
What is the InChIKey of [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
The InChIKey is FJQWIMWGZPFZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c28-16-17-2-1-3-18(12-17)20-13-19-6-9-25-15-23(19)24(14-20)26-21-7-10-27(11-8-21)31(29,30)22-4-5-22/h1-3,6,9,12-15,21-22,26,28H,4-5,7-8,10-11,16H2.
What are the key properties of [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol?
[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol has a molecular weight of 437.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol is sourced from PubChem (CID 59535235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).