1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile

C25H33N5O3 — CID 166701558

IUPAC1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile
SMILES[H]/N=C1\c2cccc(OCCCC(=O)N3CCC(C#N)CC3)c2CN1C(CCC=O)C(=C)NC
InChIInChI=1S/C25H33N5O3/c1-18(28-2)22(7-4-14-31)30-17-21-20(25(30)27)6-3-8-23(21)33-15-5-9-24(32)29-12-10-19(16-26)11-13-29/h3,6,8,14,19,22,27-28H,1,4-5,7,9-13,15,17H2,2H3/b27-25+
InChIKeyQSIIPWOZLYYIMN-IMVLJIQESA-N
MW451.57 g/mol
LogP2.83
Rot. Bonds11

About 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile

1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile (PubChem CID 166701558) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile
PubChem CID166701558
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile
SMILES[H]/N=C1\c2cccc(OCCCC(=O)N3CCC(C#N)CC3)c2CN1C(CCC=O)C(=C)NC
InChIInChI=1S/C25H33N5O3/c1-18(28-2)22(7-4-14-31)30-17-21-20(25(30)27)6-3-8-23(21)33-15-5-9-24(32)29-12-10-19(16-26)11-13-29/h3,6,8,14,19,22,27-28H,1,4-5,7,9-13,15,17H2,2H3/b27-25+
InChIKeyQSIIPWOZLYYIMN-IMVLJIQESA-N
XLogP2.83
TPSA109.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701320
4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
CID 166795143
2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701176
2-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 129236667
2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701164
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 170121129
1-(3-phenoxypropanoyl)piperidine-4-carbonitrile
CID 39359717
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 138526825
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119648193
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
1-hexanoylpiperidine-4-carbonitrile
CID 49062755

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile (CID 166701558) is 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile is [H]/N=C1\c2cccc(OCCCC(=O)N3CCC(C#N)CC3)c2CN1C(CCC=O)C(=C)NC.
What is the InChIKey of 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile?
The InChIKey is QSIIPWOZLYYIMN-IMVLJIQESA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18(28-2)22(7-4-14-31)30-17-21-20(25(30)27)6-3-8-23(21)33-15-5-9-24(32)29-12-10-19(16-26)11-13-29/h3,6,8,14,19,22,27-28H,1,4-5,7,9-13,15,17H2,2H3/b27-25+.
What are the key properties of 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile?
1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile has a molecular weight of 451.57 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 166701558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).