4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile

C27H30BN3O3 — CID 177017586

IUPAC4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile
SMILESC/C=C(\C=C/CC)C1CB(C#N)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1
InChIInChI=1S/C27H30BN3O3/c1-3-5-6-18(4-2)23-15-28(17-29)12-11-27(23,34)21-7-9-24-19(14-21)13-20(16-30-24)22-8-10-25(32)31-26(22)33/h4-7,9,13-14,16,22-23,34H,3,8,10-12,15H2,1-2H3,(H,31,32,33)/b6-5-,18-4+
InChIKeyVBHNYYIIDQJFFP-BSXFWRJSSA-N
MW455.37 g/mol
LogP4.43
Rot. Bonds5

About 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile

4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile (PubChem CID 177017586) has the molecular formula C27H30BN3O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile
PubChem CID177017586
Molecular FormulaC27H30BN3O3
Molecular Weight455.37 g/mol
Exact Mass455.24
IUPAC Name4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile
SMILESC/C=C(\C=C/CC)C1CB(C#N)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1
InChIInChI=1S/C27H30BN3O3/c1-3-5-6-18(4-2)23-15-28(17-29)12-11-27(23,34)21-7-9-24-19(14-21)13-20(16-30-24)22-8-10-25(32)31-26(22)33/h4-7,9,13-14,16,22-23,34H,3,8,10-12,15H2,1-2H3,(H,31,32,33)/b6-5-,18-4+
InChIKeyVBHNYYIIDQJFFP-BSXFWRJSSA-N
XLogP4.43
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile with MolForge

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Related Compounds

3-[6-(1-ethyl-4-hydroxypiperidin-4-yl)quinolin-3-yl]piperidine-2,6-dione;2-methylpropane
CID 177016168
3-[6-(1-ethyl-4-hydroxy-3,3-dipropylpiperidin-4-yl)quinolin-3-yl]piperidine-2,6-dione
CID 177016735
3-[6-[4-hydroxy-3-(methoxymethyl)-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016434
3-[6-[4-hydroxy-3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016170
(3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016682
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016029
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-4-hydroxy-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 177017390
3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016268
3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017213
3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017333
3-thieno[2,3-b]pyridin-5-ylpiperidine-2,6-dione
CID 164563335
3-(6-amino-3-pyridinyl)piperidine-2,6-dione;hydrochloride
CID 166552755

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile?
The IUPAC name of 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile (CID 177017586) is 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile.
What is the SMILES notation for 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile?
The canonical SMILES for 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile is C/C=C(\C=C/CC)C1CB(C#N)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1.
What is the InChIKey of 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile?
The InChIKey is VBHNYYIIDQJFFP-BSXFWRJSSA-N. The full InChI is InChI=1S/C27H30BN3O3/c1-3-5-6-18(4-2)23-15-28(17-29)12-11-27(23,34)21-7-9-24-19(14-21)13-20(16-30-24)22-8-10-25(32)31-26(22)33/h4-7,9,13-14,16,22-23,34H,3,8,10-12,15H2,1-2H3,(H,31,32,33)/b6-5-,18-4+.
What are the key properties of 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile?
4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile has a molecular weight of 455.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-hydroxyborinane-1-carbonitrile is sourced from PubChem (CID 177017586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).