methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C27H28FN5O3 — CID 123142311

IUPACmethyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILES[C-]#[N+]c1ccc(Oc2c(-c3cnn(C4CCNCC4)c3)ccc3c2CC[C@H](C)N3C(=O)OC)c(F)c1
InChIInChI=1S/C27H28FN5O3/c1-17-4-6-22-24(33(17)27(34)35-3)8-7-21(18-15-31-32(16-18)20-10-12-30-13-11-20)26(22)36-25-9-5-19(29-2)14-23(25)28/h5,7-9,14-17,20,30H,4,6,10-13H2,1,3H3/t17-/m0/s1
InChIKeyGMSTVJKRGNAOOJ-KRWDZBQOSA-N
MW489.55 g/mol
LogP5.86
Rot. Bonds4

About methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 123142311) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID123142311
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Namemethyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILES[C-]#[N+]c1ccc(Oc2c(-c3cnn(C4CCNCC4)c3)ccc3c2CC[C@H](C)N3C(=O)OC)c(F)c1
InChIInChI=1S/C27H28FN5O3/c1-17-4-6-22-24(33(17)27(34)35-3)8-7-21(18-15-31-32(16-18)20-10-12-30-13-11-20)26(22)36-25-9-5-19(29-2)14-23(25)28/h5,7-9,14-17,20,30H,4,6,10-13H2,1,3H3/t17-/m0/s1
InChIKeyGMSTVJKRGNAOOJ-KRWDZBQOSA-N
XLogP5.86
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 123142311) is methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is [C-]#[N+]c1ccc(Oc2c(-c3cnn(C4CCNCC4)c3)ccc3c2CC[C@H](C)N3C(=O)OC)c(F)c1.
What is the InChIKey of methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GMSTVJKRGNAOOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-17-4-6-22-24(33(17)27(34)35-3)8-7-21(18-15-31-32(16-18)20-10-12-30-13-11-20)26(22)36-25-9-5-19(29-2)14-23(25)28/h5,7-9,14-17,20,30H,4,6,10-13H2,1,3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 123142311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).