4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one

C20H17N3O — CID 166361094

IUPAC4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CNCc2ccc3cccnc3c2)c2ccccc12
InChIInChI=1S/C20H17N3O/c24-20-18-6-2-1-5-17(18)16(13-23-20)12-21-11-14-7-8-15-4-3-9-22-19(15)10-14/h1-10,13,21H,11-12H2,(H,23,24)
InChIKeyAKCDFOZSOHQNPF-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.37
Rot. Bonds4

About 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one

4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one (PubChem CID 166361094) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one
PubChem CID166361094
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CNCc2ccc3cccnc3c2)c2ccccc12
InChIInChI=1S/C20H17N3O/c24-20-18-6-2-1-5-17(18)16(13-23-20)12-21-11-14-7-8-15-4-3-9-22-19(15)10-14/h1-10,13,21H,11-12H2,(H,23,24)
InChIKeyAKCDFOZSOHQNPF-UHFFFAOYSA-N
XLogP3.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one (CID 166361094) is 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one is O=c1[nH]cc(CNCc2ccc3cccnc3c2)c2ccccc12.
What is the InChIKey of 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one?
The InChIKey is AKCDFOZSOHQNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c24-20-18-6-2-1-5-17(18)16(13-23-20)12-21-11-14-7-8-15-4-3-9-22-19(15)10-14/h1-10,13,21H,11-12H2,(H,23,24).
What are the key properties of 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one?
4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one has a molecular weight of 315.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(quinolin-7-ylmethylamino)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166361094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).