N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine

C25H29N3O3S — CID 59535330

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine
SMILESCOCc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C25H29N3O3S/c1-31-17-18-3-2-4-19(13-18)21-14-20-7-10-26-16-24(20)25(15-21)27-22-8-11-28(12-9-22)32(29,30)23-5-6-23/h2-4,7,10,13-16,22-23,27H,5-6,8-9,11-12,17H2,1H3
InChIKeyYTURAZCRSUAISJ-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.42
Rot. Bonds7

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine (PubChem CID 59535330) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine
PubChem CID59535330
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine
SMILESCOCc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C25H29N3O3S/c1-31-17-18-3-2-4-19(13-18)21-14-20-7-10-26-16-24(20)25(15-21)27-22-8-11-28(12-9-22)32(29,30)23-5-6-23/h2-4,7,10,13-16,22-23,27H,5-6,8-9,11-12,17H2,1H3
InChIKeyYTURAZCRSUAISJ-UHFFFAOYSA-N
XLogP4.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine (CID 59535330) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine is COCc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine?
The InChIKey is YTURAZCRSUAISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-31-17-18-3-2-4-19(13-18)21-14-20-7-10-26-16-24(20)25(15-21)27-22-8-11-28(12-9-22)32(29,30)23-5-6-23/h2-4,7,10,13-16,22-23,27H,5-6,8-9,11-12,17H2,1H3.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine has a molecular weight of 451.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine is sourced from PubChem (CID 59535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).