3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

C22H15N5O3S — CID 155710381

IUPAC3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Sc5c[nH]c6ncccc56)cnc2c34)C(=O)N1
InChIInChI=1S/C22H15N5O3S/c28-17-7-6-14(21(29)26-17)27-20-18-11(3-1-4-13(18)22(27)30)15(10-25-20)31-16-9-24-19-12(16)5-2-8-23-19/h1-5,8-10,14H,6-7H2,(H,23,24)(H,26,28,29)
InChIKeyNLQNYTZDNAPYJY-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.03
Rot. Bonds3

About 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (PubChem CID 155710381) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
PubChem CID155710381
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC Name3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Sc5c[nH]c6ncccc56)cnc2c34)C(=O)N1
InChIInChI=1S/C22H15N5O3S/c28-17-7-6-14(21(29)26-17)27-20-18-11(3-1-4-13(18)22(27)30)15(10-25-20)31-16-9-24-19-12(16)5-2-8-23-19/h1-5,8-10,14H,6-7H2,(H,23,24)(H,26,28,29)
InChIKeyNLQNYTZDNAPYJY-UHFFFAOYSA-N
XLogP3.03
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710380
ethane;3-[9-[methyl(1H-pyrrolo[2,3-b]pyridin-3-yl)amino]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710620
ethane;3-[9-[fluoro(1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710517
3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710177
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710450
3-[3-oxo-9-[1-(triazol-1-yl)cyclopropyl]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710271
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
3-[9-[hydroxy(phenyl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710760
3-(10-chloro-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 163259400

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (CID 155710381) is 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Sc5c[nH]c6ncccc56)cnc2c34)C(=O)N1.
What is the InChIKey of 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The InChIKey is NLQNYTZDNAPYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c28-17-7-6-14(21(29)26-17)27-20-18-11(3-1-4-13(18)22(27)30)15(10-25-20)31-16-9-24-19-12(16)5-2-8-23-19/h1-5,8-10,14H,6-7H2,(H,23,24)(H,26,28,29).
What are the key properties of 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione has a molecular weight of 429.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155710381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).