tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate

C24H27N5O3 — CID 175300892

IUPACtert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C(=O)Nc3ccncc3)c3ncccc23)C1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(31)29-14-10-17(15-29)27-20-7-6-19(21-18(20)5-4-11-26-21)22(30)28-16-8-12-25-13-9-16/h4-9,11-13,17,27H,10,14-15H2,1-3H3,(H,25,28,30)
InChIKeyUOGYJGHTCKGQCV-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.30
Rot. Bonds4

About tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175300892) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
PubChem CID175300892
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Nametert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C(=O)Nc3ccncc3)c3ncccc23)C1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(31)29-14-10-17(15-29)27-20-7-6-19(21-18(20)5-4-11-26-21)22(30)28-16-8-12-25-13-9-16/h4-9,11-13,17,27H,10,14-15H2,1-3H3,(H,25,28,30)
InChIKeyUOGYJGHTCKGQCV-UHFFFAOYSA-N
XLogP4.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301037
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
CID 90387015
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
CID 175301027
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate (CID 175300892) is tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(C(=O)Nc3ccncc3)c3ncccc23)C1.
What is the InChIKey of tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is UOGYJGHTCKGQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-24(2,3)32-23(31)29-14-10-17(15-29)27-20-7-6-19(21-18(20)5-4-11-26-21)22(30)28-16-8-12-25-13-9-16/h4-9,11-13,17,27H,10,14-15H2,1-3H3,(H,25,28,30).
What are the key properties of tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175300892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).