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

C20H21BrN2O3 — CID 70444658

IUPACmethyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ccn(C(C)C)c(=O)c2C1c1ccccc1Br
InChIInChI=1S/C20H21BrN2O3/c1-11(2)23-10-9-15-18(19(23)24)17(13-7-5-6-8-14(13)21)16(12(3)22-15)20(25)26-4/h5-11,17,22H,1-4H3
InChIKeyHHUCHIZUZRWCTI-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.20
Rot. Bonds3

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

methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 70444658) 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-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID70444658
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Namemethyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ccn(C(C)C)c(=O)c2C1c1ccccc1Br
InChIInChI=1S/C20H21BrN2O3/c1-11(2)23-10-9-15-18(19(23)24)17(13-7-5-6-8-14(13)21)16(12(3)22-15)20(25)26-4/h5-11,17,22H,1-4H3
InChIKeyHHUCHIZUZRWCTI-UHFFFAOYSA-N
XLogP4.20
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 70444658) is methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is COC(=O)C1=C(C)Nc2ccn(C(C)C)c(=O)c2C1c1ccccc1Br.
What is the InChIKey of methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is HHUCHIZUZRWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-11(2)23-10-9-15-18(19(23)24)17(13-7-5-6-8-14(13)21)16(12(3)22-15)20(25)26-4/h5-11,17,22H,1-4H3.
What are the key properties of methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromophenyl)-2-methyl-5-oxo-6-propan-2-yl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 70444658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).