tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate

C25H31N3O5 — CID 123562767

IUPACtert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate
SMILESCOCCn1c(=O)c2cnccc2c2ccc(OCC3CC(C)N3C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H31N3O5/c1-16-12-17(28(16)24(30)33-25(2,3)4)15-32-18-6-7-20-19-8-9-26-14-21(19)23(29)27(10-11-31-5)22(20)13-18/h6-9,13-14,16-17H,10-12,15H2,1-5H3
InChIKeyNQWMYVSIJDEKFG-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.97
Rot. Bonds6

About tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate

tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate (PubChem CID 123562767) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate
PubChem CID123562767
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nametert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate
SMILESCOCCn1c(=O)c2cnccc2c2ccc(OCC3CC(C)N3C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H31N3O5/c1-16-12-17(28(16)24(30)33-25(2,3)4)15-32-18-6-7-20-19-8-9-26-14-21(19)23(29)27(10-11-31-5)22(20)13-18/h6-9,13-14,16-17H,10-12,15H2,1-5H3
InChIKeyNQWMYVSIJDEKFG-UHFFFAOYSA-N
XLogP3.97
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(3-methoxypropoxy)-6-methylbenzo[c][2,7]naphthyridin-5-one
CID 144565582
[5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid
CID 90035067
tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 86710313
tert-butyl 4-formyl-2-(methoxymethyl)-6-methylpiperidine-1-carboxylate
CID 167063617
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 145446375
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
tert-butyl (2S)-2-[[5-[1-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 68611863
tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 106758302
tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
CID 165371294
tert-butyl (2S)-2-[[5-[3-(3-phenylpropoxy)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371677
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate (CID 123562767) is tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate is COCCn1c(=O)c2cnccc2c2ccc(OCC3CC(C)N3C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate?
The InChIKey is NQWMYVSIJDEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-16-12-17(28(16)24(30)33-25(2,3)4)15-32-18-6-7-20-19-8-9-26-14-21(19)23(29)27(10-11-31-5)22(20)13-18/h6-9,13-14,16-17H,10-12,15H2,1-5H3.
What are the key properties of tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate?
tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(2-methoxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxymethyl]-4-methylazetidine-1-carboxylate is sourced from PubChem (CID 123562767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).