tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one

C28H36N4O4S — CID 144565555

IUPACtert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
SMILESCC(C)(C)OC(N)=O.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(-c3cncs3)cc21
InChIInChI=1S/C23H25N3O2S.C5H11NO2/c1-14(2)6-5-9-28-20-11-19-17(10-18(20)21-12-24-13-29-21)16-7-8-25-15(3)22(16)23(27)26(19)4;1-5(2,3)8-4(6)7/h7-8,10-14H,5-6,9H2,1-4H3;1-3H3,(H2,6,7)
InChIKeyULCNRUNUUFWKHA-UHFFFAOYSA-N
MW524.69 g/mol
LogP6.21
Rot. Bonds6

About tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one

tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one (PubChem CID 144565555) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Nametert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
PubChem CID144565555
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Nametert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
SMILESCC(C)(C)OC(N)=O.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(-c3cncs3)cc21
InChIInChI=1S/C23H25N3O2S.C5H11NO2/c1-14(2)6-5-9-28-20-11-19-17(10-18(20)21-12-24-13-29-21)16-7-8-25-15(3)22(16)23(27)26(19)4;1-5(2,3)8-4(6)7/h7-8,10-14H,5-6,9H2,1-4H3;1-3H3,(H2,6,7)
InChIKeyULCNRUNUUFWKHA-UHFFFAOYSA-N
XLogP6.21
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
CID 144565556
tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde
CID 144565557
4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane
CID 144565646
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
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
8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73213955
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
8-[(2S)-2-amino-4-methylpentoxy]-7-chloro-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-(7-chloro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(9-chloro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 160797771
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
tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate
CID 90035215

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
The IUPAC name of tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one (CID 144565555) is tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one is CC(C)(C)OC(N)=O.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(-c3cncs3)cc21.
What is the InChIKey of tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
The InChIKey is ULCNRUNUUFWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S.C5H11NO2/c1-14(2)6-5-9-28-20-11-19-17(10-18(20)21-12-24-13-29-21)16-7-8-25-15(3)22(16)23(27)26(19)4;1-5(2,3)8-4(6)7/h7-8,10-14H,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)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one has a molecular weight of 524.69 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 144565555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).