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

C23H23N3O4 — CID 108745839

IUPACmethyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate
SMILESCCN1CCc2nc3ccccc3c(C(=O)Nc3cccc(C(=O)OC)c3O)c2C1
InChIInChI=1S/C23H23N3O4/c1-3-26-12-11-18-16(13-26)20(14-7-4-5-9-17(14)24-18)22(28)25-19-10-6-8-15(21(19)27)23(29)30-2/h4-10,27H,3,11-13H2,1-2H3,(H,25,28)
InChIKeyTXEIIODFCQEGAG-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.36
Rot. Bonds4

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

methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate (PubChem CID 108745839) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate
PubChem CID108745839
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate
SMILESCCN1CCc2nc3ccccc3c(C(=O)Nc3cccc(C(=O)OC)c3O)c2C1
InChIInChI=1S/C23H23N3O4/c1-3-26-12-11-18-16(13-26)20(14-7-4-5-9-17(14)24-18)22(28)25-19-10-6-8-15(21(19)27)23(29)30-2/h4-10,27H,3,11-13H2,1-2H3,(H,25,28)
InChIKeyTXEIIODFCQEGAG-UHFFFAOYSA-N
XLogP3.36
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-(2-cyanophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792712
N-(4,5-dimethoxy-2-methylphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 26209459
2-ethyl-N-(2-methoxy-5-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804826
N-(9,10-dioxoanthracen-1-yl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792798
2-ethyl-N-(2-phenylsulfanylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792762
N-(2,6-difluorophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792780
N-(3,4-dimethoxyphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804845
butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate
CID 108804900
2-ethyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804890
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971488
N-(4-chloro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792777
2-ethyl-N-(3-methylbutyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804812

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate (CID 108745839) is methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate is CCN1CCc2nc3ccccc3c(C(=O)Nc3cccc(C(=O)OC)c3O)c2C1.
What is the InChIKey of methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate?
The InChIKey is TXEIIODFCQEGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-26-12-11-18-16(13-26)20(14-7-4-5-9-17(14)24-18)22(28)25-19-10-6-8-15(21(19)27)23(29)30-2/h4-10,27H,3,11-13H2,1-2H3,(H,25,28).
What are the key properties of methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate?
methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate has a molecular weight of 405.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 108745839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).