5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one

C25H26ClN5O2 — CID 155297861

IUPAC5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one
SMILESCn1cncc1C(=O)N1CCN(c2cccc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C25H26ClN5O2/c1-25(2)21-13-17(26)7-8-20(21)23(32)31(25)19-6-4-5-18(14-19)29-9-11-30(12-10-29)24(33)22-15-27-16-28(22)3/h4-8,13-16H,9-12H2,1-3H3
InChIKeyXGURTWCQKNNSKI-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.93
Rot. Bonds3

About 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one (PubChem CID 155297861) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one
PubChem CID155297861
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one
SMILESCn1cncc1C(=O)N1CCN(c2cccc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C25H26ClN5O2/c1-25(2)21-13-17(26)7-8-20(21)23(32)31(25)19-6-4-5-18(14-19)29-9-11-30(12-10-29)24(33)22-15-27-16-28(22)3/h4-8,13-16H,9-12H2,1-3H3
InChIKeyXGURTWCQKNNSKI-UHFFFAOYSA-N
XLogP3.93
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one with MolForge

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Related Compounds

5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 130245574
(3-methylimidazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110854226
5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 155297847
2-[4-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 177144442
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenylimidazol-4-yl)methanone
CID 17471508
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86344936
2-[6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyridine-3-carbonitrile
CID 121270105
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 110854409
3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 130226662
5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
CID 146573492
[4-(2-aminophenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510289
(4-hydroxy-4-methylpiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103511374

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one (CID 155297861) is 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one is Cn1cncc1C(=O)N1CCN(c2cccc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one?
The InChIKey is XGURTWCQKNNSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-25(2)21-13-17(26)7-8-20(21)23(32)31(25)19-6-4-5-18(14-19)29-9-11-30(12-10-29)24(33)22-15-27-16-28(22)3/h4-8,13-16H,9-12H2,1-3H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one has a molecular weight of 463.97 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one is sourced from PubChem (CID 155297861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).