2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial

C26H30N4O6 — CID 166795127

IUPAC2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESN/C(=C\N(N)c1ccc(O[C@@H]2CCOC2)cc1)COc1cccc2c1CN(C(C=O)CCC=O)C2=O
InChIInChI=1S/C26H30N4O6/c27-18(13-30(28)19-6-8-21(9-7-19)36-22-10-12-34-17-22)16-35-25-5-1-4-23-24(25)14-29(26(23)33)20(15-32)3-2-11-31/h1,4-9,11,13,15,20,22H,2-3,10,12,14,16-17,27-28H2/b18-13-/t20?,22-/m1/s1
InChIKeyKTQSSWVNYBZFCP-NPFBOGPSSA-N
MW494.55 g/mol
LogP1.92
Rot. Bonds12

About 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial

2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial (PubChem CID 166795127) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
PubChem CID166795127
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESN/C(=C\N(N)c1ccc(O[C@@H]2CCOC2)cc1)COc1cccc2c1CN(C(C=O)CCC=O)C2=O
InChIInChI=1S/C26H30N4O6/c27-18(13-30(28)19-6-8-21(9-7-19)36-22-10-12-34-17-22)16-35-25-5-1-4-23-24(25)14-29(26(23)33)20(15-32)3-2-11-31/h1,4-9,11,13,15,20,22H,2-3,10,12,14,16-17,27-28H2/b18-13-/t20?,22-/m1/s1
InChIKeyKTQSSWVNYBZFCP-NPFBOGPSSA-N
XLogP1.92
TPSA137.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 145070137
4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176972065
2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
CID 178056030
3-[3-oxo-7-[[2-[4-[(3S)-oxolan-3-yl]oxyphenyl]-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146666422
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701386
2-(oxolan-3-yloxy)benzamide
CID 68643948
N'-hydroxy-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 76999043
2-[7-[2-(dipropylamino)-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 171788986
N-ethenyl-N'-methyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanimidamide
CID 171789094

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 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) is 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial is N/C(=C\N(N)c1ccc(O[C@@H]2CCOC2)cc1)COc1cccc2c1CN(C(C=O)CCC=O)C2=O.
What is the InChIKey of 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The InChIKey is KTQSSWVNYBZFCP-NPFBOGPSSA-N. The full InChI is InChI=1S/C26H30N4O6/c27-18(13-30(28)19-6-8-21(9-7-19)36-22-10-12-34-17-22)16-35-25-5-1-4-23-24(25)14-29(26(23)33)20(15-32)3-2-11-31/h1,4-9,11,13,15,20,22H,2-3,10,12,14,16-17,27-28H2/b18-13-/t20?,22-/m1/s1.
What are the key properties of 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial has a molecular weight of 494.55 g/mol, XLogP of 1.92, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 166795127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).