4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

C30H33N5O5S — CID 59238827

IUPAC4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C30H33N5O5S/c36-41(37,26-4-2-1-3-5-26)35-22-28(25-20-32-34(21-25)11-10-33-12-14-38-15-13-33)27-18-24(19-31-29(27)35)23-6-8-30(9-7-23)39-16-17-40-30/h1-6,18-22H,7-17H2
InChIKeyXUTKSSMLRSVIEE-UHFFFAOYSA-N
MW575.69 g/mol
LogP3.78
Rot. Bonds7

About 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 59238827) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
PubChem CID59238827
Molecular FormulaC30H33N5O5S
Molecular Weight575.69 g/mol
Exact Mass575.22
IUPAC Name4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C30H33N5O5S/c36-41(37,26-4-2-1-3-5-26)35-22-28(25-20-32-34(21-25)11-10-33-12-14-38-15-13-33)27-18-24(19-31-29(27)35)23-6-8-30(9-7-23)39-16-17-40-30/h1-6,18-22H,7-17H2
InChIKeyXUTKSSMLRSVIEE-UHFFFAOYSA-N
XLogP3.78
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (CID 59238827) is 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21.
What is the InChIKey of 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is XUTKSSMLRSVIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5S/c36-41(37,26-4-2-1-3-5-26)35-22-28(25-20-32-34(21-25)11-10-33-12-14-38-15-13-33)27-18-24(19-31-29(27)35)23-6-8-30(9-7-23)39-16-17-40-30/h1-6,18-22H,7-17H2.
What are the key properties of 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 575.69 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 59238827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).