2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide

C34H38N4O3 — CID 59238317

IUPAC2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C(CCCN2C[C@H]3C[C@@H]2CO3)C(=O)Nc2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C34H38N4O3/c35-31-5-1-2-6-32(31)37-33(39)18-9-23-7-10-26(11-8-23)30(4-3-19-38-21-29-20-28(38)22-41-29)34(40)36-27-16-14-25(15-17-27)24-12-13-24/h1-2,5-11,14-18,24,28-30H,3-4,12-13,19-22,35H2,(H,36,40)(H,37,39)/b18-9+/t28-,29-,30?/m1/s1
InChIKeyQGSMSBDBJQLEJE-OTOXFXBHSA-N
MW550.70 g/mol
LogP5.77
Rot. Bonds11

About 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide

2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide (PubChem CID 59238317) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide
PubChem CID59238317
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C(CCCN2C[C@H]3C[C@@H]2CO3)C(=O)Nc2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C34H38N4O3/c35-31-5-1-2-6-32(31)37-33(39)18-9-23-7-10-26(11-8-23)30(4-3-19-38-21-29-20-28(38)22-41-29)34(40)36-27-16-14-25(15-17-27)24-12-13-24/h1-2,5-11,14-18,24,28-30H,3-4,12-13,19-22,35H2,(H,36,40)(H,37,39)/b18-9+/t28-,29-,30?/m1/s1
InChIKeyQGSMSBDBJQLEJE-OTOXFXBHSA-N
XLogP5.77
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide
CID 67230760
(E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 87480582
2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide
CID 159234231
N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 91458316
(E)-N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68504991
N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68509216
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 68513607
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 53326925
(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
CID 143839602
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide
CID 59238339
(E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 59238289
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 75230820

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?
The IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide (CID 59238317) is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?
The canonical SMILES for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(CCCN2C[C@H]3C[C@@H]2CO3)C(=O)Nc2ccc(C3CC3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?
The InChIKey is QGSMSBDBJQLEJE-OTOXFXBHSA-N. The full InChI is InChI=1S/C34H38N4O3/c35-31-5-1-2-6-32(31)37-33(39)18-9-23-7-10-26(11-8-23)30(4-3-19-38-21-29-20-28(38)22-41-29)34(40)36-27-16-14-25(15-17-27)24-12-13-24/h1-2,5-11,14-18,24,28-30H,3-4,12-13,19-22,35H2,(H,36,40)(H,37,39)/b18-9+/t28-,29-,30?/m1/s1.
What are the key properties of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide has a molecular weight of 550.70 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide is sourced from PubChem (CID 59238317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).