6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C21H21N3O3 — CID 154047957

IUPAC6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1ccc2c(c1)CCN(C(=O)C=Cc1cnc3c(c1)CCC(=O)N3)C2
InChIInChI=1S/C21H21N3O3/c1-27-18-5-3-17-13-24(9-8-15(17)11-18)20(26)7-2-14-10-16-4-6-19(25)23-21(16)22-12-14/h2-3,5,7,10-12H,4,6,8-9,13H2,1H3,(H,22,23,25)
InChIKeyMGPMZTNKOIANIB-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.57
Rot. Bonds3

About 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 154047957) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID154047957
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1ccc2c(c1)CCN(C(=O)C=Cc1cnc3c(c1)CCC(=O)N3)C2
InChIInChI=1S/C21H21N3O3/c1-27-18-5-3-17-13-24(9-8-15(17)11-18)20(26)7-2-14-10-16-4-6-19(25)23-21(16)22-12-14/h2-3,5,7,10-12H,4,6,8-9,13H2,1H3,(H,22,23,25)
InChIKeyMGPMZTNKOIANIB-UHFFFAOYSA-N
XLogP2.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 154047957) is 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is COc1ccc2c(c1)CCN(C(=O)C=Cc1cnc3c(c1)CCC(=O)N3)C2.
What is the InChIKey of 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is MGPMZTNKOIANIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-18-5-3-17-13-24(9-8-15(17)11-18)20(26)7-2-14-10-16-4-6-19(25)23-21(16)22-12-14/h2-3,5,7,10-12H,4,6,8-9,13H2,1H3,(H,22,23,25).
What are the key properties of 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 363.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 154047957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).