tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate

C32H32N4O3 — CID 167185398

IUPACtert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate
SMILESC=C([C@H]1CN(C(=O)OC(C)(C)C)CCO1)n1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C32H32N4O3/c1-21-6-10-25(11-7-21)30-26(24-12-8-23(19-33)9-13-24)18-28-27(34-30)14-15-36(28)22(2)29-20-35(16-17-38-29)31(37)39-32(3,4)5/h6-15,18,29H,2,16-17,20H2,1,3-5H3/t29-/m1/s1
InChIKeyQMZOLBPBOWITTF-GDLZYMKVSA-N
MW520.63 g/mol
LogP6.66
Rot. Bonds4

About tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate (PubChem CID 167185398) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate
PubChem CID167185398
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Nametert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate
SMILESC=C([C@H]1CN(C(=O)OC(C)(C)C)CCO1)n1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C32H32N4O3/c1-21-6-10-25(11-7-21)30-26(24-12-8-23(19-33)9-13-24)18-28-27(34-30)14-15-36(28)22(2)29-20-35(16-17-38-29)31(37)39-32(3,4)5/h6-15,18,29H,2,16-17,20H2,1,3-5H3/t29-/m1/s1
InChIKeyQMZOLBPBOWITTF-GDLZYMKVSA-N
XLogP6.66
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 121289766
tert-butyl (1S,5R)-6-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118152131
tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 121289765
4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 167185405
4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118152078
tert-butyl (2R)-2-[(4-cyano-2,5-difluorophenyl)carbamoyl]morpholine-4-carboxylate
CID 130221249
tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate
CID 178068955
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476
tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474961
lithium (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 134859282
tert-butyl 2-(3-fluorobenzoyl)morpholine-4-carboxylate
CID 68598494
tert-butyl (2R)-2-(2-chloro-3-fluoropyridine-4-carbonyl)morpholine-4-carboxylate
CID 118173490

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate (CID 167185398) is tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate is C=C([C@H]1CN(C(=O)OC(C)(C)C)CCO1)n1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21.
What is the InChIKey of tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate?
The InChIKey is QMZOLBPBOWITTF-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-21-6-10-25(11-7-21)30-26(24-12-8-23(19-33)9-13-24)18-28-27(34-30)14-15-36(28)22(2)29-20-35(16-17-38-29)31(37)39-32(3,4)5/h6-15,18,29H,2,16-17,20H2,1,3-5H3/t29-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate is sourced from PubChem (CID 167185398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).