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

C25H27N3O4 — CID 154047960

IUPAC6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cc(C)ccc1OCC1=CCN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C25H27N3O4/c1-17-3-6-21(22(13-17)31-2)32-16-18-9-11-28(12-10-18)24(30)8-4-19-14-20-5-7-23(29)27-25(20)26-15-19/h3-4,6,8-9,13-15H,5,7,10-12,16H2,1-2H3,(H,26,27,29)
InChIKeyGVSYRNKIVKKAAK-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.53
Rot. Bonds6

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

6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 154047960) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID154047960
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cc(C)ccc1OCC1=CCN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C25H27N3O4/c1-17-3-6-21(22(13-17)31-2)32-16-18-9-11-28(12-10-18)24(30)8-4-19-14-20-5-7-23(29)27-25(20)26-15-19/h3-4,6,8-9,13-15H,5,7,10-12,16H2,1-2H3,(H,26,27,29)
InChIKeyGVSYRNKIVKKAAK-UHFFFAOYSA-N
XLogP3.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 154047960) is 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is COc1cc(C)ccc1OCC1=CCN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)CC1.
What is the InChIKey of 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is GVSYRNKIVKKAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-3-6-21(22(13-17)31-2)32-16-18-9-11-28(12-10-18)24(30)8-4-19-14-20-5-7-23(29)27-25(20)26-15-19/h3-4,6,8-9,13-15H,5,7,10-12,16H2,1-2H3,(H,26,27,29).
What are the key properties of 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 433.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 154047960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).