tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde

C26H35N3O5 — CID 144565557

IUPACtert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde
SMILESCC(C)(C)OC(N)=O.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(C=O)cc21
InChIInChI=1S/C21H24N2O3.C5H11NO2/c1-13(2)6-5-9-26-19-11-18-17(10-15(19)12-24)16-7-8-22-14(3)20(16)21(25)23(18)4;1-5(2,3)8-4(6)7/h7-8,10-13H,5-6,9H2,1-4H3;1-3H3,(H2,6,7)
InChIKeyMCSLYCSUWAZWCK-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde

tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde (PubChem CID 144565557) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde.

Molecular Properties

Compound Nametert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde
PubChem CID144565557
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde
SMILESCC(C)(C)OC(N)=O.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(C=O)cc21
InChIInChI=1S/C21H24N2O3.C5H11NO2/c1-13(2)6-5-9-26-19-11-18-17(10-15(19)12-24)16-7-8-22-14(3)20(16)21(25)23(18)4;1-5(2,3)8-4(6)7/h7-8,10-13H,5-6,9H2,1-4H3;1-3H3,(H2,6,7)
InChIKeyMCSLYCSUWAZWCK-UHFFFAOYSA-N
XLogP4.90
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
CID 144565555
tert-butyl N-[5-(9-formyl-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 90034879
4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane
CID 144565646
4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
CID 144565556
tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 123468016
tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 90069420
9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 144896995
8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73213955
8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 158465114
8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73213949
8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73213798
8-(2-amino-4-methylpentoxy)-4,6-dimethyl-9-pyrazol-1-ylbenzo[c][2,7]naphthyridin-5-one
CID 123759933

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde?
The IUPAC name of tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde (CID 144565557) is tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde.
What is the SMILES notation for tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde?
The canonical SMILES for tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde is CC(C)(C)OC(N)=O.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(C=O)cc21.
What is the InChIKey of tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde?
The InChIKey is MCSLYCSUWAZWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C5H11NO2/c1-13(2)6-5-9-26-19-11-18-17(10-15(19)12-24)16-7-8-22-14(3)20(16)21(25)23(18)4;1-5(2,3)8-4(6)7/h7-8,10-13H,5-6,9H2,1-4H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde?
tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde has a molecular weight of 469.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde is sourced from PubChem (CID 144565557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).