methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C38H40N6O4S — CID 123627863

IUPACmethyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESC=C(Cc1ccccc1NC(=O)C(NC(=O)OC)C(c1ccccc1)c1ccccc1)C1CNC(C)C(CSc2nc3ncccc3[nH]2)O1
InChIInChI=1S/C38H40N6O4S/c1-24(31-22-40-25(2)32(48-31)23-49-37-42-30-19-12-20-39-35(30)44-37)21-28-17-10-11-18-29(28)41-36(45)34(43-38(46)47-3)33(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-20,25,31-34,40H,1,21-23H2,2-3H3,(H,41,45)(H,43,46)(H,39,42,44)
InChIKeyPISKNXYJGIARIA-UHFFFAOYSA-N
MW676.84 g/mol
LogP6.09
Rot. Bonds12

About methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 123627863) has the molecular formula C38H40N6O4S and a molecular weight of 676.84 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID123627863
Molecular FormulaC38H40N6O4S
Molecular Weight676.84 g/mol
Exact Mass676.28
IUPAC Namemethyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESC=C(Cc1ccccc1NC(=O)C(NC(=O)OC)C(c1ccccc1)c1ccccc1)C1CNC(C)C(CSc2nc3ncccc3[nH]2)O1
InChIInChI=1S/C38H40N6O4S/c1-24(31-22-40-25(2)32(48-31)23-49-37-42-30-19-12-20-39-35(30)44-37)21-28-17-10-11-18-29(28)41-36(45)34(43-38(46)47-3)33(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-20,25,31-34,40H,1,21-23H2,2-3H3,(H,41,45)(H,43,46)(H,39,42,44)
InChIKeyPISKNXYJGIARIA-UHFFFAOYSA-N
XLogP6.09
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 123627863) is methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is C=C(Cc1ccccc1NC(=O)C(NC(=O)OC)C(c1ccccc1)c1ccccc1)C1CNC(C)C(CSc2nc3ncccc3[nH]2)O1.
What is the InChIKey of methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is PISKNXYJGIARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4S/c1-24(31-22-40-25(2)32(48-31)23-49-37-42-30-19-12-20-39-35(30)44-37)21-28-17-10-11-18-29(28)41-36(45)34(43-38(46)47-3)33(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-20,25,31-34,40H,1,21-23H2,2-3H3,(H,41,45)(H,43,46)(H,39,42,44).
What are the key properties of methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 676.84 g/mol, XLogP of 6.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-[6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]prop-2-enyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 123627863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).