4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal

C25H31N5O3 — CID 166795143

IUPAC4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)N1Cc2c(OCC/C(N)=C/N(N)c3ccccc3)cccc2C1=O
InChIInChI=1S/C25H31N5O3/c1-18(28-2)23(11-7-14-31)29-17-22-21(25(29)32)10-6-12-24(22)33-15-13-19(26)16-30(27)20-8-4-3-5-9-20/h3-6,8-10,12,14,16,23,28H,1,7,11,13,15,17,26-27H2,2H3/b19-16-
InChIKeyLKULHEVOSFKSSP-MNDPQUGUSA-N
MW449.56 g/mol
LogP2.67
Rot. Bonds12

About 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal

4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal (PubChem CID 166795143) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
PubChem CID166795143
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)N1Cc2c(OCC/C(N)=C/N(N)c3ccccc3)cccc2C1=O
InChIInChI=1S/C25H31N5O3/c1-18(28-2)23(11-7-14-31)29-17-22-21(25(29)32)10-6-12-24(22)33-15-13-19(26)16-30(27)20-8-4-3-5-9-20/h3-6,8-10,12,14,16,23,28H,1,7,11,13,15,17,26-27H2,2H3/b19-16-
InChIKeyLKULHEVOSFKSSP-MNDPQUGUSA-N
XLogP2.67
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166794997
N-methyl-5-oxo-2-[3-oxo-7-[[1-[(1S)-1-phenylethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]pentanamide
CID 166794995
2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701320
2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166795127
2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701164
1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile
CID 166701558
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
4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
CID 170444810
2-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 129236667
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 138526825

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal (CID 166795143) is 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal is C=C(NC)C(CCC=O)N1Cc2c(OCC/C(N)=C/N(N)c3ccccc3)cccc2C1=O.
What is the InChIKey of 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The InChIKey is LKULHEVOSFKSSP-MNDPQUGUSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18(28-2)23(11-7-14-31)29-17-22-21(25(29)32)10-6-12-24(22)33-15-13-19(26)16-30(27)20-8-4-3-5-9-20/h3-6,8-10,12,14,16,23,28H,1,7,11,13,15,17,26-27H2,2H3/b19-16-.
What are the key properties of 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal has a molecular weight of 449.56 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal is sourced from PubChem (CID 166795143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).