tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate

C28H33N5O5 — CID 91362706

IUPACtert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate
SMILESCC[C@@H](COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33N5O5/c1-7-17(32-27(34)38-28(2,3)4)15-37-18-8-16(12-30-13-18)22-9-19-20-10-24(35-5)25(36-6)11-23(20)31-14-21(19)26(29)33-22/h8-14,17H,7,15H2,1-6H3,(H2,29,33)(H,32,34)/t17-/m0/s1
InChIKeyHMRQSRGVKJPPDS-KRWDZBQOSA-N
MW519.60 g/mol
LogP5.13
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate (PubChem CID 91362706) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate
PubChem CID91362706
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Nametert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate
SMILESCC[C@@H](COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33N5O5/c1-7-17(32-27(34)38-28(2,3)4)15-37-18-8-16(12-30-13-18)22-9-19-20-10-24(35-5)25(36-6)11-23(20)31-14-21(19)26(29)33-22/h8-14,17H,7,15H2,1-6H3,(H2,29,33)(H,32,34)/t17-/m0/s1
InChIKeyHMRQSRGVKJPPDS-KRWDZBQOSA-N
XLogP5.13
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate (CID 91362706) is tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate is CC[C@@H](COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate?
The InChIKey is HMRQSRGVKJPPDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-7-17(32-27(34)38-28(2,3)4)15-37-18-8-16(12-30-13-18)22-9-19-20-10-24(35-5)25(36-6)11-23(20)31-14-21(19)26(29)33-22/h8-14,17H,7,15H2,1-6H3,(H2,29,33)(H,32,34)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate has a molecular weight of 519.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate is sourced from PubChem (CID 91362706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).