About 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-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]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 59238825) has the molecular formula C30H35N5O5S
and a molecular weight of 577.71 g/mol. Its IUPAC name is 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.
Molecular Properties
| Compound Name | 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine |
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| PubChem CID | 59238825 |
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| Molecular Formula | C30H35N5O5S |
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| Molecular Weight | 577.71 g/mol |
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| Exact Mass | 577.24 |
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| IUPAC Name | 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine |
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| SMILES | O=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21 |
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| InChI | InChI=1S/C30H35N5O5S/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/h1-5,18-23H,6-17H2 |
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| InChIKey | CKAWWRZJWSEKIQ-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 100.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.71 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-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]decan-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]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (CID 59238825) is 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-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]decan-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]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21.
What is the InChIKey of 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is CKAWWRZJWSEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/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/h1-5,18-23H,6-17H2.
What are the key properties of 4-[2-[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-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]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 577.71 g/mol, XLogP of 3.87, 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]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 59238825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).