N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine

C24H24N4OS — CID 44526822

IUPACN-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine
SMILESc1cncc(NCc2ccc(-c3cc4ccncc4cc3OC3CCNCC3)s2)c1
InChIInChI=1S/C24H24N4OS/c1-2-19(15-26-8-1)28-16-21-3-4-24(30-21)22-12-17-5-9-27-14-18(17)13-23(22)29-20-6-10-25-11-7-20/h1-5,8-9,12-15,20,25,28H,6-7,10-11,16H2
InChIKeyRASUVPIIXQWKQJ-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.10
Rot. Bonds6

About N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine

N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine (PubChem CID 44526822) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine
PubChem CID44526822
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine
SMILESc1cncc(NCc2ccc(-c3cc4ccncc4cc3OC3CCNCC3)s2)c1
InChIInChI=1S/C24H24N4OS/c1-2-19(15-26-8-1)28-16-21-3-4-24(30-21)22-12-17-5-9-27-14-18(17)13-23(22)29-20-6-10-25-11-7-20/h1-5,8-9,12-15,20,25,28H,6-7,10-11,16H2
InChIKeyRASUVPIIXQWKQJ-UHFFFAOYSA-N
XLogP5.10
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine?
The IUPAC name of N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine (CID 44526822) is N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine.
What is the SMILES notation for N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine?
The canonical SMILES for N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine is c1cncc(NCc2ccc(-c3cc4ccncc4cc3OC3CCNCC3)s2)c1.
What is the InChIKey of N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine?
The InChIKey is RASUVPIIXQWKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-2-19(15-26-8-1)28-16-21-3-4-24(30-21)22-12-17-5-9-27-14-18(17)13-23(22)29-20-6-10-25-11-7-20/h1-5,8-9,12-15,20,25,28H,6-7,10-11,16H2.
What are the key properties of N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine?
N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine has a molecular weight of 416.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine is sourced from PubChem (CID 44526822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).