[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C36H42FN5O6 — CID 59424403

IUPAC[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C36H42FN5O6/c1-22-18-23(19-29-31(22)39-35(45)47-29)20-30(34(44)41-16-10-26(11-17-41)40-12-3-2-4-13-40)48-36(46)42-14-8-24(9-15-42)27-21-25-6-5-7-28(37)32(25)38-33(27)43/h5-7,18-19,21,24,26,30H,2-4,8-17,20H2,1H3,(H,38,43)(H,39,45)
InChIKeySPTXAJWMJDGZLL-UHFFFAOYSA-N
MW659.76 g/mol
LogP4.81
Rot. Bonds6

About [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 59424403) has the molecular formula C36H42FN5O6 and a molecular weight of 659.76 g/mol. Its IUPAC name is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID59424403
Molecular FormulaC36H42FN5O6
Molecular Weight659.76 g/mol
Exact Mass659.31
IUPAC Name[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C36H42FN5O6/c1-22-18-23(19-29-31(22)39-35(45)47-29)20-30(34(44)41-16-10-26(11-17-41)40-12-3-2-4-13-40)48-36(46)42-14-8-24(9-15-42)27-21-25-6-5-7-28(37)32(25)38-33(27)43/h5-7,18-19,21,24,26,30H,2-4,8-17,20H2,1H3,(H,38,43)(H,39,45)
InChIKeySPTXAJWMJDGZLL-UHFFFAOYSA-N
XLogP4.81
TPSA131.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.76
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 59424403) is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is SPTXAJWMJDGZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O6/c1-22-18-23(19-29-31(22)39-35(45)47-29)20-30(34(44)41-16-10-26(11-17-41)40-12-3-2-4-13-40)48-36(46)42-14-8-24(9-15-42)27-21-25-6-5-7-28(37)32(25)38-33(27)43/h5-7,18-19,21,24,26,30H,2-4,8-17,20H2,1H3,(H,38,43)(H,39,45).
What are the key properties of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 659.76 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59424403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).