3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H18ClN7O4 — CID 167972484

IUPAC3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5Cc6cnc(Cl)cc6C5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H18ClN7O4/c24-19-5-13-8-29(9-14(13)7-25-19)23(35)17-11-31(28-27-17)15-2-1-12-10-30(22(34)16(12)6-15)18-3-4-20(32)26-21(18)33/h1-2,5-7,11,18H,3-4,8-10H2,(H,26,32,33)
InChIKeyMHKACCFZGNJXSO-UHFFFAOYSA-N
MW491.90 g/mol
LogP1.23
Rot. Bonds3

About 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167972484) has the molecular formula C23H18ClN7O4 and a molecular weight of 491.90 g/mol. Its IUPAC name is 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167972484
Molecular FormulaC23H18ClN7O4
Molecular Weight491.90 g/mol
Exact Mass491.11
IUPAC Name3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5Cc6cnc(Cl)cc6C5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H18ClN7O4/c24-19-5-13-8-29(9-14(13)7-25-19)23(35)17-11-31(28-27-17)15-2-1-12-10-30(22(34)16(12)6-15)18-3-4-20(32)26-21(18)33/h1-2,5-7,11,18H,3-4,8-10H2,(H,26,32,33)
InChIKeyMHKACCFZGNJXSO-UHFFFAOYSA-N
XLogP1.23
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167846726
3-[3-oxo-5-[4-(7-oxo-6,9-diazaspiro[4.5]decane-9-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167936051
3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167952298
3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167836941
3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167803535
3-[5-[4-[4-(hydroxymethyl)-2,2,4-trimethylpyrrolidine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167918996
3-[5-[4-(2,3-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167783310
3-[3-oxo-5-[4-(3-propan-2-yloxypiperidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167982946
3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167747376
3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167819524
3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167883987
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167972484) is 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5Cc6cnc(Cl)cc6C5)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MHKACCFZGNJXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O4/c24-19-5-13-8-29(9-14(13)7-25-19)23(35)17-11-31(28-27-17)15-2-1-12-10-30(22(34)16(12)6-15)18-3-4-20(32)26-21(18)33/h1-2,5-7,11,18H,3-4,8-10H2,(H,26,32,33).
What are the key properties of 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.90 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167972484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).