6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C25H21N3O4S — CID 20914298

IUPAC6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H21N3O4S/c29-24-22-7-4-14-26-23(22)25(30)28(24)17-18-8-10-21(11-9-18)33(31,32)27-15-12-20(13-16-27)19-5-2-1-3-6-19/h1-12,14H,13,15-17H2
InChIKeyJPTURAUNHPWHRF-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.36
Rot. Bonds5

About 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20914298) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20914298
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H21N3O4S/c29-24-22-7-4-14-26-23(22)25(30)28(24)17-18-8-10-21(11-9-18)33(31,32)27-15-12-20(13-16-27)19-5-2-1-3-6-19/h1-12,14H,13,15-17H2
InChIKeyJPTURAUNHPWHRF-UHFFFAOYSA-N
XLogP3.36
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20914298) is 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cc1.
What is the InChIKey of 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is JPTURAUNHPWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-24-22-7-4-14-26-23(22)25(30)28(24)17-18-8-10-21(11-9-18)33(31,32)27-15-12-20(13-16-27)19-5-2-1-3-6-19/h1-12,14H,13,15-17H2.
What are the key properties of 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 459.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20914298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).