tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate

C26H35N3O4 — CID 123468016

IUPACtert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
SMILESCc1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OCC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-15(2)11-18(28-25(31)33-26(5,6)7)14-32-22-13-21-20(12-16(22)3)19-9-10-27-17(4)23(19)24(30)29(21)8/h9-10,12-13,15,18H,11,14H2,1-8H3,(H,28,31)
InChIKeyQIGMIMBOFRCPNI-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate (PubChem CID 123468016) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
PubChem CID123468016
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
SMILESCc1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OCC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-15(2)11-18(28-25(31)33-26(5,6)7)14-32-22-13-21-20(12-16(22)3)19-9-10-27-17(4)23(19)24(30)29(21)8/h9-10,12-13,15,18H,11,14H2,1-8H3,(H,28,31)
InChIKeyQIGMIMBOFRCPNI-UHFFFAOYSA-N
XLogP5.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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]-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
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
tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 86710427
tert-butyl N-[(2S)-1-(2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710415
tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710350
tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 123504189
tert-butyl carbamate;4,6-dimethyl-8-(4-methylpentoxy)-5-oxobenzo[c][2,7]naphthyridine-9-carbaldehyde
CID 144565557
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 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-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate (CID 123468016) is tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate is Cc1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OCC(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
The InChIKey is QIGMIMBOFRCPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-15(2)11-18(28-25(31)33-26(5,6)7)14-32-22-13-21-20(12-16(22)3)19-9-10-27-17(4)23(19)24(30)29(21)8/h9-10,12-13,15,18H,11,14H2,1-8H3,(H,28,31).
What are the key properties of tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate is sourced from PubChem (CID 123468016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).