2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid

C25H25Cl2N5O6 — CID 167458355

IUPAC2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)NCCCn1c(=O)c(OCC(=O)O)cc2cc(Nc3nc(Cl)c(C#N)cc3Cl)ccc21
InChIInChI=1S/C25H25Cl2N5O6/c1-25(2,3)38-24(36)29-7-4-8-32-18-6-5-16(30-22-17(26)10-15(12-28)21(27)31-22)9-14(18)11-19(23(32)35)37-13-20(33)34/h5-6,9-11H,4,7-8,13H2,1-3H3,(H,29,36)(H,30,31)(H,33,34)
InChIKeyKOBLTIIUOXCLKZ-UHFFFAOYSA-N
MW562.41 g/mol
LogP4.70
Rot. Bonds9

About 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid

2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid (PubChem CID 167458355) has the molecular formula C25H25Cl2N5O6 and a molecular weight of 562.41 g/mol. Its IUPAC name is 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid
PubChem CID167458355
Molecular FormulaC25H25Cl2N5O6
Molecular Weight562.41 g/mol
Exact Mass561.12
IUPAC Name2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)NCCCn1c(=O)c(OCC(=O)O)cc2cc(Nc3nc(Cl)c(C#N)cc3Cl)ccc21
InChIInChI=1S/C25H25Cl2N5O6/c1-25(2,3)38-24(36)29-7-4-8-32-18-6-5-16(30-22-17(26)10-15(12-28)21(27)31-22)9-14(18)11-19(23(32)35)37-13-20(33)34/h5-6,9-11H,4,7-8,13H2,1-3H3,(H,29,36)(H,30,31)(H,33,34)
InChIKeyKOBLTIIUOXCLKZ-UHFFFAOYSA-N
XLogP4.70
TPSA155.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.41
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 175853296
2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 167458453
tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate
CID 171794194
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 167458324
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558885
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
CID 135137773
2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 135138077
2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 135137866
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid?
The IUPAC name of 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid (CID 167458355) is 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid is CC(C)(C)OC(=O)NCCCn1c(=O)c(OCC(=O)O)cc2cc(Nc3nc(Cl)c(C#N)cc3Cl)ccc21.
What is the InChIKey of 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid?
The InChIKey is KOBLTIIUOXCLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O6/c1-25(2,3)38-24(36)29-7-4-8-32-18-6-5-16(30-22-17(26)10-15(12-28)21(27)31-22)9-14(18)11-19(23(32)35)37-13-20(33)34/h5-6,9-11H,4,7-8,13H2,1-3H3,(H,29,36)(H,30,31)(H,33,34).
What are the key properties of 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid?
2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid has a molecular weight of 562.41 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid is sourced from PubChem (CID 167458355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).