N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

C21H23N3O — CID 46991818

IUPACN-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2cccc3cnccc23)CC2CCCO2)nc1
InChIInChI=1S/C21H23N3O/c1-2-10-23-19(7-1)15-24(16-20-8-4-12-25-20)14-18-6-3-5-17-13-22-11-9-21(17)18/h1-3,5-7,9-11,13,20H,4,8,12,14-16H2
InChIKeySRXXXEGXJFCNCB-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.81
Rot. Bonds6

About N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 46991818) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
PubChem CID46991818
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2cccc3cnccc23)CC2CCCO2)nc1
InChIInChI=1S/C21H23N3O/c1-2-10-23-19(7-1)15-24(16-20-8-4-12-25-20)14-18-6-3-5-17-13-22-11-9-21(17)18/h1-3,5-7,9-11,13,20H,4,8,12,14-16H2
InChIKeySRXXXEGXJFCNCB-UHFFFAOYSA-N
XLogP3.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (CID 46991818) is N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2cccc3cnccc23)CC2CCCO2)nc1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is SRXXXEGXJFCNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-10-23-19(7-1)15-24(16-20-8-4-12-25-20)14-18-6-3-5-17-13-22-11-9-21(17)18/h1-3,5-7,9-11,13,20H,4,8,12,14-16H2.
What are the key properties of N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 333.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 46991818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).