methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate

C20H21BrN2O3 — CID 54265133

IUPACmethyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=Nc2ccnc(OC(C)C)c2C1c1ccccc1Br
InChIInChI=1S/C20H21BrN2O3/c1-11(2)26-19-18-15(9-10-22-19)23-12(3)16(20(24)25-4)17(18)13-7-5-6-8-14(13)21/h5-11,16-17H,1-4H3
InChIKeyRGFKKXGKMOBWHX-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.66
Rot. Bonds4

About methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate

methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 54265133) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID54265133
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Namemethyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=Nc2ccnc(OC(C)C)c2C1c1ccccc1Br
InChIInChI=1S/C20H21BrN2O3/c1-11(2)26-19-18-15(9-10-22-19)23-12(3)16(20(24)25-4)17(18)13-7-5-6-8-14(13)21/h5-11,16-17H,1-4H3
InChIKeyRGFKKXGKMOBWHX-UHFFFAOYSA-N
XLogP4.66
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 54265133) is methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate is COC(=O)C1C(C)=Nc2ccnc(OC(C)C)c2C1c1ccccc1Br.
What is the InChIKey of methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is RGFKKXGKMOBWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-11(2)26-19-18-15(9-10-22-19)23-12(3)16(20(24)25-4)17(18)13-7-5-6-8-14(13)21/h5-11,16-17H,1-4H3.
What are the key properties of methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 54265133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).