tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate

C26H30BrN5O3 — CID 66715698

IUPACtert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate
SMILESCCC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N(C(=O)OC(C)(C)C)C2CCNC2)nc1
InChIInChI=1S/C26H30BrN5O3/c1-5-22(33)20-15-29-21-8-6-16(27)12-19(21)24(20)31-17-7-9-23(30-13-17)32(18-10-11-28-14-18)25(34)35-26(2,3)4/h6-9,12-13,15,18,28H,5,10-11,14H2,1-4H3,(H,29,31)
InChIKeyJJMUFLNCPNBXFP-UHFFFAOYSA-N
MW540.46 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate

tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate (PubChem CID 66715698) has the molecular formula C26H30BrN5O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate
PubChem CID66715698
Molecular FormulaC26H30BrN5O3
Molecular Weight540.46 g/mol
Exact Mass539.15
IUPAC Nametert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate
SMILESCCC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N(C(=O)OC(C)(C)C)C2CCNC2)nc1
InChIInChI=1S/C26H30BrN5O3/c1-5-22(33)20-15-29-21-8-6-16(27)12-19(21)24(20)31-17-7-9-23(30-13-17)32(18-10-11-28-14-18)25(34)35-26(2,3)4/h6-9,12-13,15,18,28H,5,10-11,14H2,1-4H3,(H,29,31)
InChIKeyJJMUFLNCPNBXFP-UHFFFAOYSA-N
XLogP5.83
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate?
The IUPAC name of tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate (CID 66715698) is tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate is CCC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N(C(=O)OC(C)(C)C)C2CCNC2)nc1.
What is the InChIKey of tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate?
The InChIKey is JJMUFLNCPNBXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O3/c1-5-22(33)20-15-29-21-8-6-16(27)12-19(21)24(20)31-17-7-9-23(30-13-17)32(18-10-11-28-14-18)25(34)35-26(2,3)4/h6-9,12-13,15,18,28H,5,10-11,14H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate?
tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate has a molecular weight of 540.46 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate is sourced from PubChem (CID 66715698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).