2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C29H28N4O3 — CID 118537354

IUPAC2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)COC1
InChIInChI=1S/C29H28N4O3/c1-29(17-35-18-29)19-36-27-7-4-21(14-22(27)16-30)24-8-9-31-28-25(24)15-26(32-28)20-2-5-23(6-3-20)33-10-12-34-13-11-33/h2-9,14-15H,10-13,17-19H2,1H3,(H,31,32)
InChIKeyMAHDAWIVQYOKQJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.02
Rot. Bonds6

About 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537354) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537354
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)COC1
InChIInChI=1S/C29H28N4O3/c1-29(17-35-18-29)19-36-27-7-4-21(14-22(27)16-30)24-8-9-31-28-25(24)15-26(32-28)20-2-5-23(6-3-20)33-10-12-34-13-11-33/h2-9,14-15H,10-13,17-19H2,1H3,(H,31,32)
InChIKeyMAHDAWIVQYOKQJ-UHFFFAOYSA-N
XLogP5.02
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537354) is 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)COC1.
What is the InChIKey of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is MAHDAWIVQYOKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-29(17-35-18-29)19-36-27-7-4-21(14-22(27)16-30)24-8-9-31-28-25(24)15-26(32-28)20-2-5-23(6-3-20)33-10-12-34-13-11-33/h2-9,14-15H,10-13,17-19H2,1H3,(H,31,32).
What are the key properties of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 480.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).