(7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone

C22H23NO3 — CID 11759866

IUPAC(7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone
SMILESCCCCCOc1cc2ccnc(C(=O)c3ccccc3)c2cc1OC
InChIInChI=1S/C22H23NO3/c1-3-4-8-13-26-20-14-17-11-12-23-21(18(17)15-19(20)25-2)22(24)16-9-6-5-7-10-16/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3
InChIKeyJSRLYDXZQLCEFZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.04
Rot. Bonds8

About (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone

(7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone (PubChem CID 11759866) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone
PubChem CID11759866
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone
SMILESCCCCCOc1cc2ccnc(C(=O)c3ccccc3)c2cc1OC
InChIInChI=1S/C22H23NO3/c1-3-4-8-13-26-20-14-17-11-12-23-21(18(17)15-19(20)25-2)22(24)16-9-6-5-7-10-16/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3
InChIKeyJSRLYDXZQLCEFZ-UHFFFAOYSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone?
The IUPAC name of (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone (CID 11759866) is (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone.
What is the SMILES notation for (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone?
The canonical SMILES for (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone is CCCCCOc1cc2ccnc(C(=O)c3ccccc3)c2cc1OC.
What is the InChIKey of (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone?
The InChIKey is JSRLYDXZQLCEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-4-8-13-26-20-14-17-11-12-23-21(18(17)15-19(20)25-2)22(24)16-9-6-5-7-10-16/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3.
What are the key properties of (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone?
(7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone has a molecular weight of 349.43 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone is sourced from PubChem (CID 11759866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).