ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate

C20H22ClN3O3 — CID 155287632

IUPACethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2nc(C(C)C)ccc2c(=O)c2ccc(Cl)c(NC)c21
InChIInChI=1S/C20H22ClN3O3/c1-5-27-16(25)10-24-18-12(6-8-14(21)17(18)22-4)19(26)13-7-9-15(11(2)3)23-20(13)24/h6-9,11,22H,5,10H2,1-4H3
InChIKeyBAQOTSASPWTVKN-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.93
Rot. Bonds5

About ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate

ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate (PubChem CID 155287632) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate
PubChem CID155287632
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Nameethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2nc(C(C)C)ccc2c(=O)c2ccc(Cl)c(NC)c21
InChIInChI=1S/C20H22ClN3O3/c1-5-27-16(25)10-24-18-12(6-8-14(21)17(18)22-4)19(26)13-7-9-15(11(2)3)23-20(13)24/h6-9,11,22H,5,10H2,1-4H3
InChIKeyBAQOTSASPWTVKN-UHFFFAOYSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate?
The IUPAC name of ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate (CID 155287632) is ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate?
The canonical SMILES for ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate is CCOC(=O)Cn1c2nc(C(C)C)ccc2c(=O)c2ccc(Cl)c(NC)c21.
What is the InChIKey of ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate?
The InChIKey is BAQOTSASPWTVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-5-27-16(25)10-24-18-12(6-8-14(21)17(18)22-4)19(26)13-7-9-15(11(2)3)23-20(13)24/h6-9,11,22H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate?
ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate has a molecular weight of 387.87 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate is sourced from PubChem (CID 155287632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).