4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C25H29N5O4 — CID 176972065

IUPAC4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1Cc2ccc(N(N)/C=C(\N)c3ccccc3OC3CC3)cc2C1=O
InChIInChI=1S/C25H29N5O4/c1-28-24(32)11-8-18(15-31)29-13-16-6-7-17(12-21(16)25(29)33)30(27)14-22(26)20-4-2-3-5-23(20)34-19-9-10-19/h2-7,12,14-15,18-19H,8-11,13,26-27H2,1H3,(H,28,32)/b22-14-
InChIKeyVMKLBQOXMWGTSZ-HMAPJEAMSA-N
MW463.54 g/mol
LogP1.91
Rot. Bonds10

About 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 176972065) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID176972065
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1Cc2ccc(N(N)/C=C(\N)c3ccccc3OC3CC3)cc2C1=O
InChIInChI=1S/C25H29N5O4/c1-28-24(32)11-8-18(15-31)29-13-16-6-7-17(12-21(16)25(29)33)30(27)14-22(26)20-4-2-3-5-23(20)34-19-9-10-19/h2-7,12,14-15,18-19H,8-11,13,26-27H2,1H3,(H,28,32)/b22-14-
InChIKeyVMKLBQOXMWGTSZ-HMAPJEAMSA-N
XLogP1.91
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.91
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

N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
CID 176669594
4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921446
tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
CID 170701570
N-methyl-4-[7-[4-(methylamino)butanoylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 156882689
4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701612
4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921154
4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921057
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
4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166794976
4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 174299583
4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
CID 166795143

Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 176972065) is 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2ccc(N(N)/C=C(\N)c3ccccc3OC3CC3)cc2C1=O.
What is the InChIKey of 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is VMKLBQOXMWGTSZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-28-24(32)11-8-18(15-31)29-13-16-6-7-17(12-21(16)25(29)33)30(27)14-22(26)20-4-2-3-5-23(20)34-19-9-10-19/h2-7,12,14-15,18-19H,8-11,13,26-27H2,1H3,(H,28,32)/b22-14-.
What are the key properties of 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 463.54 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176972065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).