tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate

C25H27BrN4O4 — CID 66715668

IUPACtert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)cn1
InChIInChI=1S/C25H27BrN4O4/c1-25(2,3)34-24(32)27-10-11-33-21-9-7-17(13-29-21)30-22-18-12-16(26)6-8-20(18)28-14-19(22)23(31)15-4-5-15/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,32)(H,28,30)
InChIKeyYKGOJBCBAUQJFY-UHFFFAOYSA-N
MW527.42 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 66715668) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate
PubChem CID66715668
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Nametert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)cn1
InChIInChI=1S/C25H27BrN4O4/c1-25(2,3)34-24(32)27-10-11-33-21-9-7-17(13-29-21)30-22-18-12-16(26)6-8-20(18)28-14-19(22)23(31)15-4-5-15/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,32)(H,28,30)
InChIKeyYKGOJBCBAUQJFY-UHFFFAOYSA-N
XLogP5.63
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.63
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-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate (CID 66715668) is tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)cn1.
What is the InChIKey of tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is YKGOJBCBAUQJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-25(2,3)34-24(32)27-10-11-33-21-9-7-17(13-29-21)30-22-18-12-16(26)6-8-20(18)28-14-19(22)23(31)15-4-5-15/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,32)(H,28,30).
What are the key properties of tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate?
tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 527.42 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 66715668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).