tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate

C26H34N4O5 — CID 86710350

IUPACtert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
SMILESCC(=O)Nc1cc2c(cn1)c(=O)n(C)c1cc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C26H34N4O5/c1-15(2)10-17(29-25(33)35-26(4,5)6)14-34-18-8-9-19-20-12-23(28-16(3)31)27-13-21(20)24(32)30(7)22(19)11-18/h8-9,11-13,15,17H,10,14H2,1-7H3,(H,29,33)(H,27,28,31)/t17-/m0/s1
InChIKeyFIIVFGOTKNOHJE-KRWDZBQOSA-N
MW482.58 g/mol
LogP4.36
Rot. Bonds7

About tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate (PubChem CID 86710350) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
PubChem CID86710350
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Nametert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
SMILESCC(=O)Nc1cc2c(cn1)c(=O)n(C)c1cc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C26H34N4O5/c1-15(2)10-17(29-25(33)35-26(4,5)6)14-34-18-8-9-19-20-12-23(28-16(3)31)27-13-21(20)24(32)30(7)22(19)11-18/h8-9,11-13,15,17H,10,14H2,1-7H3,(H,29,33)(H,27,28,31)/t17-/m0/s1
InChIKeyFIIVFGOTKNOHJE-KRWDZBQOSA-N
XLogP4.36
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710415
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 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 N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 90069420
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-[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-acetamido-7-methyl-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
CID 86724451
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-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate
CID 159182612
tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 118429632
tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate is CC(=O)Nc1cc2c(cn1)c(=O)n(C)c1cc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
The InChIKey is FIIVFGOTKNOHJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-15(2)10-17(29-25(33)35-26(4,5)6)14-34-18-8-9-19-20-12-23(28-16(3)31)27-13-21(20)24(32)30(7)22(19)11-18/h8-9,11-13,15,17H,10,14H2,1-7H3,(H,29,33)(H,27,28,31)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 86710350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).