methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate

C29H27N3O3 — CID 2468748

IUPACmethyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C29H27N3O3/c1-35-29(34)22-13-11-20(12-14-22)17-30-28(33)27-23-9-5-6-10-25(23)31-26-15-16-32(19-24(26)27)18-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3,(H,30,33)
InChIKeyONERTNYDCLDHHG-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.51
Rot. Bonds6

About methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate

methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate (PubChem CID 2468748) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate
PubChem CID2468748
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Namemethyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C29H27N3O3/c1-35-29(34)22-13-11-20(12-14-22)17-30-28(33)27-23-9-5-6-10-25(23)31-26-15-16-32(19-24(26)27)18-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3,(H,30,33)
InChIKeyONERTNYDCLDHHG-UHFFFAOYSA-N
XLogP4.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate (CID 2468748) is methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1.
What is the InChIKey of methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate?
The InChIKey is ONERTNYDCLDHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-35-29(34)22-13-11-20(12-14-22)17-30-28(33)27-23-9-5-6-10-25(23)31-26-15-16-32(19-24(26)27)18-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3,(H,30,33).
What are the key properties of methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate?
methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate has a molecular weight of 465.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 2468748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).