tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate

C25H33N5O5 — CID 156838688

IUPACtert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc2c(O)cccc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C25H33N5O5/c1-25(2,3)35-24(32)30-11-9-29(10-12-30)22-16-7-6-8-18(31)21(16)27-23(17(22)13-26)34-20-15-28(4)14-19(20)33-5/h6-8,19-20,31H,9-12,14-15H2,1-5H3/t19-,20-/m1/s1
InChIKeyUKNYPNBREMLFRG-WOJBJXKFSA-N
MW483.57 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate (PubChem CID 156838688) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
PubChem CID156838688
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Nametert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc2c(O)cccc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C25H33N5O5/c1-25(2,3)35-24(32)30-11-9-29(10-12-30)22-16-7-6-8-18(31)21(16)27-23(17(22)13-26)34-20-15-28(4)14-19(20)33-5/h6-8,19-20,31H,9-12,14-15H2,1-5H3/t19-,20-/m1/s1
InChIKeyUKNYPNBREMLFRG-WOJBJXKFSA-N
XLogP2.58
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-hydroxynaphthalen-1-yl)piperazine-1-carboxylate
CID 69421037
tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 175170167
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
CID 163289272
tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate
CID 150005948
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881761
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139338130
tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate (CID 156838688) is tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate is CO[C@@H]1CN(C)C[C@H]1Oc1nc2c(O)cccc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.
What is the InChIKey of tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is UKNYPNBREMLFRG-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-25(2,3)35-24(32)30-11-9-29(10-12-30)22-16-7-6-8-18(31)21(16)27-23(17(22)13-26)34-20-15-28(4)14-19(20)33-5/h6-8,19-20,31H,9-12,14-15H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156838688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).