(7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone

C22H25NO3 — CID 11035535

IUPAC(7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone
SMILESCCCCCOc1cc2c(cc1OC)C(C(=O)c1ccccc1)=NCC2
InChIInChI=1S/C22H25NO3/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/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3
InChIKeySQZGLNXEOCABGZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.49
Rot. Bonds8

About (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone

(7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone (PubChem CID 11035535) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone
PubChem CID11035535
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone
SMILESCCCCCOc1cc2c(cc1OC)C(C(=O)c1ccccc1)=NCC2
InChIInChI=1S/C22H25NO3/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/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3
InChIKeySQZGLNXEOCABGZ-UHFFFAOYSA-N
XLogP4.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.49
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-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone?
The IUPAC name of (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone (CID 11035535) is (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone.
What is the SMILES notation for (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone?
The canonical SMILES for (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone is CCCCCOc1cc2c(cc1OC)C(C(=O)c1ccccc1)=NCC2.
What is the InChIKey of (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone?
The InChIKey is SQZGLNXEOCABGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/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/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3.
What are the key properties of (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone?
(7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone has a molecular weight of 351.45 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-6-pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone is sourced from PubChem (CID 11035535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).