tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate

C22H25N5O4 — CID 122704782

IUPACtert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate
SMILESCc1cnc(C(=O)Nc2cc(OCCNC(=O)OC(C)(C)C)cc3cccnc23)cn1
InChIInChI=1S/C22H25N5O4/c1-14-12-26-18(13-25-14)20(28)27-17-11-16(10-15-6-5-7-23-19(15)17)30-9-8-24-21(29)31-22(2,3)4/h5-7,10-13H,8-9H2,1-4H3,(H,24,29)(H,27,28)
InChIKeyXBYJTEVYTZCGTD-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate

tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate (PubChem CID 122704782) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate
PubChem CID122704782
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nametert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate
SMILESCc1cnc(C(=O)Nc2cc(OCCNC(=O)OC(C)(C)C)cc3cccnc23)cn1
InChIInChI=1S/C22H25N5O4/c1-14-12-26-18(13-25-14)20(28)27-17-11-16(10-15-6-5-7-23-19(15)17)30-9-8-24-21(29)31-22(2,3)4/h5-7,10-13H,8-9H2,1-4H3,(H,24,29)(H,27,28)
InChIKeyXBYJTEVYTZCGTD-UHFFFAOYSA-N
XLogP3.49
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate (CID 122704782) is tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate is Cc1cnc(C(=O)Nc2cc(OCCNC(=O)OC(C)(C)C)cc3cccnc23)cn1.
What is the InChIKey of tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate?
The InChIKey is XBYJTEVYTZCGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-12-26-18(13-25-14)20(28)27-17-11-16(10-15-6-5-7-23-19(15)17)30-9-8-24-21(29)31-22(2,3)4/h5-7,10-13H,8-9H2,1-4H3,(H,24,29)(H,27,28).
What are the key properties of tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate?
tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[8-[(5-methylpyrazine-2-carbonyl)amino]quinolin-6-yl]oxyethyl]carbamate is sourced from PubChem (CID 122704782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).