2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione

C27H17ClN6O2 — CID 162667293

IUPAC2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(-c2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1
InChIInChI=1S/C27H17ClN6O2/c28-18-6-8-24-23(13-18)25(14-19(30-24)7-5-17-9-11-29-12-10-17)34-16-20(31-32-34)15-33-26(35)21-3-1-2-4-22(21)27(33)36/h1-14,16H,15H2/b7-5+
InChIKeyYENSMZDCCLXGJY-FNORWQNLSA-N
MW492.93 g/mol
LogP4.83
Rot. Bonds5

About 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione

2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 162667293) has the molecular formula C27H17ClN6O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID162667293
Molecular FormulaC27H17ClN6O2
Molecular Weight492.93 g/mol
Exact Mass492.11
IUPAC Name2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(-c2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1
InChIInChI=1S/C27H17ClN6O2/c28-18-6-8-24-23(13-18)25(14-19(30-24)7-5-17-9-11-29-12-10-17)34-16-20(31-32-34)15-33-26(35)21-3-1-2-4-22(21)27(33)36/h1-14,16H,15H2/b7-5+
InChIKeyYENSMZDCCLXGJY-FNORWQNLSA-N
XLogP4.83
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 57389636
CID 57389636
CID 66576220
CID 66576220
CID 156906319
CID 156906319
CID 169423405
CID 169423405
CID 169423406
CID 169423406
CID 169423408
CID 169423408
CID 169423426
CID 169423426
CID 169423427
CID 169423427
CID 46912145
CID 46912145
CID 49863812
CID 49863812
CID 49863838
CID 49863838
CID 155531843
CID 155531843

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 162667293) is 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cn(-c2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1.
What is the InChIKey of 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is YENSMZDCCLXGJY-FNORWQNLSA-N. The full InChI is InChI=1S/C27H17ClN6O2/c28-18-6-8-24-23(13-18)25(14-19(30-24)7-5-17-9-11-29-12-10-17)34-16-20(31-32-34)15-33-26(35)21-3-1-2-4-22(21)27(33)36/h1-14,16H,15H2/b7-5+.
What are the key properties of 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 492.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 162667293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).