tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate

C26H35N3O4 — CID 86710313

IUPACtert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc2c3ccncc3c(=O)n(C(C)C)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-16(2)12-18(28-25(31)33-26(5,6)7)15-32-19-8-9-21-20-10-11-27-14-22(20)24(30)29(17(3)4)23(21)13-19/h8-11,13-14,16-18H,12,15H2,1-7H3,(H,28,31)/t18-/m0/s1
InChIKeyWPHHADIVKKXCEE-SFHVURJKSA-N
MW453.58 g/mol
LogP5.45
Rot. Bonds7

About tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate (PubChem CID 86710313) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
PubChem CID86710313
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc2c3ccncc3c(=O)n(C(C)C)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-16(2)12-18(28-25(31)33-26(5,6)7)15-32-19-8-9-21-20-10-11-27-14-22(20)24(30)29(17(3)4)23(21)13-19/h8-11,13-14,16-18H,12,15H2,1-7H3,(H,28,31)/t18-/m0/s1
InChIKeyWPHHADIVKKXCEE-SFHVURJKSA-N
XLogP5.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate is CC(C)C[C@@H](COc1ccc2c3ccncc3c(=O)n(C(C)C)c2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
The InChIKey is WPHHADIVKKXCEE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-16(2)12-18(28-25(31)33-26(5,6)7)15-32-19-8-9-21-20-10-11-27-14-22(20)24(30)29(17(3)4)23(21)13-19/h8-11,13-14,16-18H,12,15H2,1-7H3,(H,28,31)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate is sourced from PubChem (CID 86710313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).