[5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone

C26H31N3O2S — CID 143853965

IUPAC[5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2ccc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1
InChIInChI=1S/C26H31N3O2S/c1-26(8-4-3-5-9-26)25(30)21-17-27-23-7-6-22(28-24(21)23)18-14-19(16-20(15-18)31-2)29-10-12-32-13-11-29/h6-7,14-17,27H,3-5,8-13H2,1-2H3
InChIKeyJIOXQIQLHVWWBL-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.94
Rot. Bonds5

About [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone

[5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone (PubChem CID 143853965) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone
PubChem CID143853965
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name[5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2ccc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1
InChIInChI=1S/C26H31N3O2S/c1-26(8-4-3-5-9-26)25(30)21-17-27-23-7-6-22(28-24(21)23)18-14-19(16-20(15-18)31-2)29-10-12-32-13-11-29/h6-7,14-17,27H,3-5,8-13H2,1-2H3
InChIKeyJIOXQIQLHVWWBL-UHFFFAOYSA-N
XLogP5.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone (CID 143853965) is [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone is COc1cc(-c2ccc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1.
What is the InChIKey of [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is JIOXQIQLHVWWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-26(8-4-3-5-9-26)25(30)21-17-27-23-7-6-22(28-24(21)23)18-14-19(16-20(15-18)31-2)29-10-12-32-13-11-29/h6-7,14-17,27H,3-5,8-13H2,1-2H3.
What are the key properties of [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
[5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 449.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxy-5-thiomorpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 143853965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).