8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C26H24ClN5O3S — CID 162661535

IUPAC8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(S(=O)(=O)c3ccccc3)c3ncccc13)CC2
InChIInChI=1S/C26H24ClN5O3S/c27-22-16-28-15-20(23(22)31-13-9-26(10-14-31)8-12-30-25(26)33)21-17-32(24-19(21)7-4-11-29-24)36(34,35)18-5-2-1-3-6-18/h1-7,11,15-17H,8-10,12-14H2,(H,30,33)
InChIKeyZWHRENLELMDVAL-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.10
Rot. Bonds4

About 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162661535) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162661535
Molecular FormulaC26H24ClN5O3S
Molecular Weight522.03 g/mol
Exact Mass521.13
IUPAC Name8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(S(=O)(=O)c3ccccc3)c3ncccc13)CC2
InChIInChI=1S/C26H24ClN5O3S/c27-22-16-28-15-20(23(22)31-13-9-26(10-14-31)8-12-30-25(26)33)21-17-32(24-19(21)7-4-11-29-24)36(34,35)18-5-2-1-3-6-18/h1-7,11,15-17H,8-10,12-14H2,(H,30,33)
InChIKeyZWHRENLELMDVAL-UHFFFAOYSA-N
XLogP4.10
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 162661535) is 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(S(=O)(=O)c3ccccc3)c3ncccc13)CC2.
What is the InChIKey of 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ZWHRENLELMDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c27-22-16-28-15-20(23(22)31-13-9-26(10-14-31)8-12-30-25(26)33)21-17-32(24-19(21)7-4-11-29-24)36(34,35)18-5-2-1-3-6-18/h1-7,11,15-17H,8-10,12-14H2,(H,30,33).
What are the key properties of 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 522.03 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162661535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).