3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C27H27N5O3 — CID 164836582

IUPAC3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5cnn([C@H]6CCNC7(CC7)C6)c5)ccc2c34)C(=O)N1
InChIInChI=1S/C27H27N5O3/c33-23-7-6-22(25(34)30-23)32-21-5-4-17(19-2-1-3-20(24(19)21)26(32)35)12-16-14-29-31(15-16)18-8-11-28-27(13-18)9-10-27/h1-5,14-15,18,22,28H,6-13H2,(H,30,33,34)/t18-,22?/m0/s1
InChIKeyKKILUABQWQAFBV-HXBUSHRASA-N
MW469.55 g/mol
LogP2.85
Rot. Bonds4

About 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 164836582) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID164836582
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5cnn([C@H]6CCNC7(CC7)C6)c5)ccc2c34)C(=O)N1
InChIInChI=1S/C27H27N5O3/c33-23-7-6-22(25(34)30-23)32-21-5-4-17(19-2-1-3-20(24(19)21)26(32)35)12-16-14-29-31(15-16)18-8-11-28-27(13-18)9-10-27/h1-5,14-15,18,22,28H,6-13H2,(H,30,33,34)/t18-,22?/m0/s1
InChIKeyKKILUABQWQAFBV-HXBUSHRASA-N
XLogP2.85
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208151
(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 167187644
3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710475
3-[2-oxo-6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836486
3-[6-[[1-[1-(3-methyl-3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194778
3-[6-[[1-[1-[1-(dimethylamino)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-(dimethylamino)cyclobutane-1-carboxylic acid;3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167683552
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167599224
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167677418
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-isocyanopiperidine-1-carboxylate
CID 164836537
3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208160

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 164836582) is 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn([C@H]6CCNC7(CC7)C6)c5)ccc2c34)C(=O)N1.
What is the InChIKey of 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is KKILUABQWQAFBV-HXBUSHRASA-N. The full InChI is InChI=1S/C27H27N5O3/c33-23-7-6-22(25(34)30-23)32-21-5-4-17(19-2-1-3-20(24(19)21)26(32)35)12-16-14-29-31(15-16)18-8-11-28-27(13-18)9-10-27/h1-5,14-15,18,22,28H,6-13H2,(H,30,33,34)/t18-,22?/m0/s1.
What are the key properties of 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 469.55 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 164836582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).