tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate

C24H34N4O7S — CID 70961020

IUPACtert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
SMILESCOc1ccc2ncc(O)c(NCCC3CCN(C(=O)OC(C)(C)C)CC3C(=O)NS(C)(=O)=O)c2c1
InChIInChI=1S/C24H34N4O7S/c1-24(2,3)35-23(31)28-11-9-15(18(14-28)22(30)27-36(5,32)33)8-10-25-21-17-12-16(34-4)6-7-19(17)26-13-20(21)29/h6-7,12-13,15,18,29H,8-11,14H2,1-5H3,(H,25,26)(H,27,30)
InChIKeyOCQQDOWLARJBOR-UHFFFAOYSA-N
MW522.62 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate (PubChem CID 70961020) has the molecular formula C24H34N4O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
PubChem CID70961020
Molecular FormulaC24H34N4O7S
Molecular Weight522.62 g/mol
Exact Mass522.21
IUPAC Nametert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
SMILESCOc1ccc2ncc(O)c(NCCC3CCN(C(=O)OC(C)(C)C)CC3C(=O)NS(C)(=O)=O)c2c1
InChIInChI=1S/C24H34N4O7S/c1-24(2,3)35-23(31)28-11-9-15(18(14-28)22(30)27-36(5,32)33)8-10-25-21-17-12-16(34-4)6-7-19(17)26-13-20(21)29/h6-7,12-13,15,18,29H,8-11,14H2,1-5H3,(H,25,26)(H,27,30)
InChIKeyOCQQDOWLARJBOR-UHFFFAOYSA-N
XLogP2.70
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[(3-formyl-6-methoxyquinolin-4-yl)amino]ethyl]piperidine-1-carboxylate;methoxyethane
CID 143876016
tert-butyl 3-(methoxycarbamoyl)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
CID 143875912
(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 143875852
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
CID 69353248
tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate
CID 143875929
tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69470603
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate (CID 70961020) is tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate is COc1ccc2ncc(O)c(NCCC3CCN(C(=O)OC(C)(C)C)CC3C(=O)NS(C)(=O)=O)c2c1.
What is the InChIKey of tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is OCQQDOWLARJBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O7S/c1-24(2,3)35-23(31)28-11-9-15(18(14-28)22(30)27-36(5,32)33)8-10-25-21-17-12-16(34-4)6-7-19(17)26-13-20(21)29/h6-7,12-13,15,18,29H,8-11,14H2,1-5H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 70961020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).