3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol

C16H21N3O2 — CID 106099688

IUPAC3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCc1cc2c(NCC3(O)CCOC3C)ccc(N)c2cn1
InChIInChI=1S/C16H21N3O2/c1-10-7-12-13(8-18-10)14(17)3-4-15(12)19-9-16(20)5-6-21-11(16)2/h3-4,7-8,11,19-20H,5-6,9,17H2,1-2H3
InChIKeyXWCPSPVRVMKMQH-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.08
Rot. Bonds3

About 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol

3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol (PubChem CID 106099688) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol
PubChem CID106099688
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCc1cc2c(NCC3(O)CCOC3C)ccc(N)c2cn1
InChIInChI=1S/C16H21N3O2/c1-10-7-12-13(8-18-10)14(17)3-4-15(12)19-9-16(20)5-6-21-11(16)2/h3-4,7-8,11,19-20H,5-6,9,17H2,1-2H3
InChIKeyXWCPSPVRVMKMQH-UHFFFAOYSA-N
XLogP2.08
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol (CID 106099688) is 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol is Cc1cc2c(NCC3(O)CCOC3C)ccc(N)c2cn1.
What is the InChIKey of 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The InChIKey is XWCPSPVRVMKMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-7-12-13(8-18-10)14(17)3-4-15(12)19-9-16(20)5-6-21-11(16)2/h3-4,7-8,11,19-20H,5-6,9,17H2,1-2H3.
What are the key properties of 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol?
3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol has a molecular weight of 287.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106099688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).