[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate

C24H29NO5 — CID 118001161

IUPAC[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(CC2c3ccc(OC)cc3CCN2C(=O)CC)ccc1OC
InChIInChI=1S/C24H29NO5/c1-5-23(26)25-12-11-17-15-18(28-3)8-9-19(17)20(25)13-16-7-10-21(29-4)22(14-16)30-24(27)6-2/h7-10,14-15,20H,5-6,11-13H2,1-4H3
InChIKeyDEYWAYYBKZCHON-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.10
Rot. Bonds7

About [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate

[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate (PubChem CID 118001161) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate
PubChem CID118001161
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(CC2c3ccc(OC)cc3CCN2C(=O)CC)ccc1OC
InChIInChI=1S/C24H29NO5/c1-5-23(26)25-12-11-17-15-18(28-3)8-9-19(17)20(25)13-16-7-10-21(29-4)22(14-16)30-24(27)6-2/h7-10,14-15,20H,5-6,11-13H2,1-4H3
InChIKeyDEYWAYYBKZCHON-UHFFFAOYSA-N
XLogP4.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate?
The IUPAC name of [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate (CID 118001161) is [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate.
What is the SMILES notation for [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate?
The canonical SMILES for [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate is CCC(=O)Oc1cc(CC2c3ccc(OC)cc3CCN2C(=O)CC)ccc1OC.
What is the InChIKey of [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate?
The InChIKey is DEYWAYYBKZCHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-5-23(26)25-12-11-17-15-18(28-3)8-9-19(17)20(25)13-16-7-10-21(29-4)22(14-16)30-24(27)6-2/h7-10,14-15,20H,5-6,11-13H2,1-4H3.
What are the key properties of [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate?
[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate has a molecular weight of 411.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate is sourced from PubChem (CID 118001161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).